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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 20:23:15 UTC

Update Date

2021-09-24 20:23:15 UTC

HMDB ID

HMDB0304869

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Remdesivir

Description

Remdesivir, also known as GS 5734 or veklury, belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids. Based on a literature review a significant number of articles have been published on Remdesivir.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652309242122242D          

 42 45  0  0  1  0            999 V2000
   -9.2573   -2.2214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4323   -2.2214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0198   -2.9358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4323   -3.6503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2573   -3.6503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1948   -2.9358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7823   -3.6503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9573   -3.6503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5448   -2.9358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5448   -4.3648    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9573   -5.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7198   -4.3648    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3073   -5.0792    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0218   -5.4917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8948   -5.7937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0698   -5.7937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6573   -6.5082    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8368   -6.5944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6653   -7.4014    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.8784   -3.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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  6  7  1  0  0  0  0
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  8 10  1  0  0  0  0
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 22 23  1  6  0  0  0
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 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 37 42  1  0  0  0  0
M  END

HMDB0304869
     RDKit          3D
Remdesivir
 77 80  0  0  0  0  0  0  0  0999 V2000
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   -7.3680    2.3645   -0.4501 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7046    1.4535   -0.9584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8188    0.0990   -0.6174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9823   -0.4033   -0.6820 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7721   -0.8359   -0.1836 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6610   -1.9915    0.4022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1019   -0.2355    0.9590 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7850    2.4205    0.5731 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0212    4.3294   -0.0651 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309242122242D          

 42 45  0  0  1  0            999 V2000
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    0.1447   -7.8417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8983   -8.1772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9846   -8.9977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3171   -9.4826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4034  -10.3031    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5928   -4.6667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5928   -3.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3073   -3.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3073   -2.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5928   -2.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8784   -2.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8784   -3.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 13 12  1  1  0  0  0
 13 14  2  0  0  0  0
 13 15  1  1  0  0  0
 15 16  1  0  0  0  0
 17 16  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  6  0  0  0
 20 21  3  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 17 24  1  0  0  0  0
 24 25  1  6  0  0  0
 19 26  1  1  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 26 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 29 34  1  0  0  0  0
 34 35  1  0  0  0  0
 13 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 37 42  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0304869

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(CC)COC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@](C#N)([C@H](O)[C@@H]1O)C1=CC=C2N1N=CN=C2N)OC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C27H35N6O8P/c1-4-18(5-2)13-38-26(36)17(3)32-42(37,41-19-9-7-6-8-10-19)39-14-21-23(34)24(35)27(15-28,40-21)22-12-11-20-25(29)30-16-31-33(20)22/h6-12,16-18,21,23-24,34-35H,4-5,13-14H2,1-3H3,(H,32,37)(H2,29,30,31)/t17-,21+,23+,24+,27-,42-/m0/s1

> <INCHI_KEY>
RWWYLEGWBNMMLJ-YSOARWBDSA-N

> <FORMULA>
C27H35N6O8P

> <MOLECULAR_WEIGHT>
602.585

> <EXACT_MASS>
602.225399109

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
59.947849451718426

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-ethylbutyl (2S)-2-{[(S)-{[(2R,3S,4R,5R)-5-{4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl}-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy}(phenoxy)phosphoryl]amino}propanoate

> <ALOGPS_LOGP>
2.20

> <JCHEM_LOGP>
2.007206492000001

> <ALOGPS_LOGS>
-3.25

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.160194418169661

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.234455631156289

> <JCHEM_PKA_STRONGEST_BASIC>
4.856572087355937

> <JCHEM_POLAR_SURFACE_AREA>
203.55

> <JCHEM_REFRACTIVITY>
161.80869999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.39e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-ethylbutyl (2S)-2-{[(S)-[(2R,3S,4R,5R)-5-{4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl}-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy(phenoxy)phosphoryl]amino}propanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304869
     RDKit          3D
Remdesivir
 77 80  0  0  0  0  0  0  0  0999 V2000
   -7.8341    1.8110   -1.8019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3680    2.3645   -0.4501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9408    1.9220   -0.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4839    2.5160    1.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5211    4.0032    1.1722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0034    2.0745   -1.3214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7046    1.4535   -0.9584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8188    0.0990   -0.6174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9823   -0.4033   -0.6820 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7721   -0.8359   -0.1836 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6610   -1.9915    0.4022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1019   -0.2355    0.9590 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9563   -1.1789    1.7682 P   0  0  2  0  0  5  0  0  0  0  0  0
   -1.0702   -0.8433    3.2870 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6082   -0.9294    1.3110 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8809   -0.7131    0.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3235   -0.6570   -0.3557 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1040    0.3048    0.2282 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3477   -0.0461   -0.3339 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2341   -0.0573   -1.8087 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1170   -0.0713   -2.9823 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4693    0.7449    0.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6898    0.2108    0.5548 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4946    1.2872    0.8271 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7850    2.4205    0.5731 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1651    3.7485    0.6957 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4682    4.0925    1.1189 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2551    4.6715    0.3644 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0212    4.3294   -0.0651 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6959    3.0465   -0.1652 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5701    2.0778    0.1502 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4919   -1.5170    0.0975 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3019   -2.2101   -0.7920 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0450   -1.9726   -0.0560 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8645   -2.8407   -1.1187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2351   -2.8687    1.6617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4894   -3.7394    0.8909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8154   -4.0277   -0.3967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0770   -4.9046   -1.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0241   -5.5112   -0.6376 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3863   -5.2446    0.6631 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6133   -4.3425    1.4208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9273    1.7070   -1.7270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4368    0.7563   -1.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5789    2.4678   -2.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0464    1.7813    0.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5968    3.3893   -0.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0659    0.8319    0.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4566    2.1617    1.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1815    2.1449    1.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5008    4.2826    2.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4182    4.4879    0.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6580    4.4707    0.6577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6877    3.1756   -1.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2504    1.7418   -2.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1800   -1.2014   -0.9742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4108   -2.1712   -0.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1842   -2.8750    0.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2399   -1.4745    1.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6269    0.6624    0.6533 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3926    0.2368   -0.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4190   -1.5038   -0.6329 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3462   -0.5681   -1.4869 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9415   -0.8276    0.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5311    1.2242    1.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7069    5.0707    1.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2537    3.4010    1.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2979    5.0966   -0.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8226   -1.6171    1.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9211   -2.1324   -1.6719 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6466   -2.3854    0.8762 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3307   -3.6819   -0.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6767   -3.5558   -0.8643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3552   -5.1088   -2.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6038   -6.1981   -1.2305 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2470   -5.6821    1.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8969   -4.1437    2.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  6
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  6
 20 21  3  0
 19 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 19 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 13 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 34 17  1  0
 42 37  1  0
 31 22  1  0
 31 25  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  2 46  1  0
  2 47  1  0
  3 48  1  0
  4 49  1  0
  4 50  1  0
  5 51  1  0
  5 52  1  0
  5 53  1  0
  6 54  1  0
  6 55  1  0
 10 56  1  6
 11 57  1  0
 11 58  1  0
 11 59  1  0
 12 60  1  0
 16 61  1  0
 16 62  1  0
 17 63  1  6
 23 64  1  0
 24 65  1  0
 27 66  1  0
 27 67  1  0
 29 68  1  0
 32 69  1  1
 33 70  1  0
 34 71  1  1
 35 72  1  0
 38 73  1  0
 39 74  1  0
 40 75  1  0
 41 76  1  0
 42 77  1  0
M  END

HEADER    PROTEIN                                 24-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-SEP-21         0                                  
HETATM    1  C   UNK     0     -17.280  -4.147   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -15.740  -4.147   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -14.970  -5.480   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -15.740  -6.814   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -17.280  -6.814   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -13.430  -5.480   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0     -12.660  -6.814   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0     -11.120  -6.814   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0     -10.350  -5.480   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0     -10.350  -8.148   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -11.120  -9.481   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      -8.810  -8.148   0.000  0.00  0.00           N+0
HETATM   13  P   UNK     0      -8.040  -9.481   0.000  0.00  0.00           P+0
HETATM   14  O   UNK     0      -9.374 -10.251   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -7.270 -10.815   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -5.730 -10.815   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.960 -12.149   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -3.429 -12.310   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -3.109 -13.816   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.644 -13.340   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0      -0.179 -12.864   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0      -4.442 -14.586   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -4.603 -16.117   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -5.587 -13.555   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -7.093 -13.876   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -2.482 -15.223   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.252 -16.556   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.222 -17.701   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.815 -17.075   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0      -0.976 -15.543   0.000  0.00  0.00           N+0
HETATM   31  N   UNK     0       0.270 -14.638   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0       1.677 -15.264   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0       1.838 -16.796   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0       0.592 -17.701   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0       0.753 -19.232   0.000  0.00  0.00           N+0
HETATM   36  O   UNK     0      -6.707  -8.711   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -6.707  -7.171   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -8.040  -6.401   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -8.040  -4.861   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -6.707  -4.091   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -5.373  -4.861   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -5.373  -6.401   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    6                                                  
CONECT    4    3    5                                                       
CONECT    5    4                                                            
CONECT    6    3    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   15   36                                             
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   24                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   22   26                                             
CONECT   20   19   21                                                       
CONECT   21   20                                                            
CONECT   22   19   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   17   25                                                  
CONECT   25   24                                                            
CONECT   26   19   27   30                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   34                                                  
CONECT   30   29   26   31                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   29   35                                                  
CONECT   35   34                                                            
CONECT   36   13   37                                                       
CONECT   37   36   38   42                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   37                                                       
MASTER        0    0    0    0    0    0    0    0   42    0   90    0
END

COMPND    HMDB0304869
HETATM    1  C1  UNL     1      -7.834   1.811  -1.802  1.00  0.00           C  
HETATM    2  C2  UNL     1      -7.368   2.365  -0.450  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.941   1.922  -0.203  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.484   2.516   1.131  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.521   4.003   1.172  1.00  0.00           C  
HETATM    6  C6  UNL     1      -5.003   2.075  -1.321  1.00  0.00           C  
HETATM    7  O1  UNL     1      -3.705   1.454  -0.958  1.00  0.00           O  
HETATM    8  C7  UNL     1      -3.819   0.099  -0.617  1.00  0.00           C  
HETATM    9  O2  UNL     1      -4.982  -0.403  -0.682  1.00  0.00           O  
HETATM   10  C8  UNL     1      -2.772  -0.836  -0.184  1.00  0.00           C  
HETATM   11  C9  UNL     1      -3.661  -1.992   0.402  1.00  0.00           C  
HETATM   12  N1  UNL     1      -2.102  -0.236   0.959  1.00  0.00           N  
HETATM   13  P1  UNL     1      -0.956  -1.179   1.768  1.00  0.00           P  
HETATM   14  O3  UNL     1      -1.070  -0.843   3.287  1.00  0.00           O  
HETATM   15  O4  UNL     1       0.608  -0.929   1.311  1.00  0.00           O  
HETATM   16  C10 UNL     1       0.881  -0.713   0.017  1.00  0.00           C  
HETATM   17  C11 UNL     1       2.323  -0.657  -0.356  1.00  0.00           C  
HETATM   18  O5  UNL     1       3.104   0.305   0.228  1.00  0.00           O  
HETATM   19  C12 UNL     1       4.348  -0.046  -0.334  1.00  0.00           C  
HETATM   20  C13 UNL     1       4.234  -0.057  -1.809  1.00  0.00           C  
HETATM   21  N2  UNL     1       4.117  -0.071  -2.982  1.00  0.00           N  
HETATM   22  C14 UNL     1       5.469   0.745   0.122  1.00  0.00           C  
HETATM   23  C15 UNL     1       6.690   0.211   0.555  1.00  0.00           C  
HETATM   24  C16 UNL     1       7.495   1.287   0.827  1.00  0.00           C  
HETATM   25  C17 UNL     1       6.785   2.420   0.573  1.00  0.00           C  
HETATM   26  C18 UNL     1       7.165   3.749   0.696  1.00  0.00           C  
HETATM   27  N3  UNL     1       8.468   4.092   1.119  1.00  0.00           N  
HETATM   28  N4  UNL     1       6.255   4.672   0.364  1.00  0.00           N  
HETATM   29  C19 UNL     1       5.021   4.329  -0.065  1.00  0.00           C  
HETATM   30  N5  UNL     1       4.696   3.046  -0.165  1.00  0.00           N  
HETATM   31  N6  UNL     1       5.570   2.078   0.150  1.00  0.00           N  
HETATM   32  C20 UNL     1       4.492  -1.517   0.098  1.00  0.00           C  
HETATM   33  O6  UNL     1       5.302  -2.210  -0.792  1.00  0.00           O  
HETATM   34  C21 UNL     1       3.045  -1.973  -0.056  1.00  0.00           C  
HETATM   35  O7  UNL     1       2.865  -2.841  -1.119  1.00  0.00           O  
HETATM   36  O8  UNL     1      -1.235  -2.869   1.662  1.00  0.00           O  
HETATM   37  C22 UNL     1      -0.489  -3.739   0.891  1.00  0.00           C  
HETATM   38  C23 UNL     1      -0.815  -4.028  -0.397  1.00  0.00           C  
HETATM   39  C24 UNL     1      -0.077  -4.905  -1.179  1.00  0.00           C  
HETATM   40  C25 UNL     1       1.024  -5.511  -0.638  1.00  0.00           C  
HETATM   41  C26 UNL     1       1.386  -5.245   0.663  1.00  0.00           C  
HETATM   42  C27 UNL     1       0.613  -4.342   1.421  1.00  0.00           C  
HETATM   43  H1  UNL     1      -8.927   1.707  -1.727  1.00  0.00           H  
HETATM   44  H2  UNL     1      -7.437   0.756  -1.920  1.00  0.00           H  
HETATM   45  H3  UNL     1      -7.579   2.468  -2.613  1.00  0.00           H  
HETATM   46  H4  UNL     1      -8.046   1.781   0.279  1.00  0.00           H  
HETATM   47  H5  UNL     1      -7.597   3.389  -0.357  1.00  0.00           H  
HETATM   48  H6  UNL     1      -6.066   0.832   0.066  1.00  0.00           H  
HETATM   49  H7  UNL     1      -4.457   2.162   1.286  1.00  0.00           H  
HETATM   50  H8  UNL     1      -6.181   2.145   1.899  1.00  0.00           H  
HETATM   51  H9  UNL     1      -5.501   4.283   2.269  1.00  0.00           H  
HETATM   52  H10 UNL     1      -6.418   4.488   0.768  1.00  0.00           H  
HETATM   53  H11 UNL     1      -4.658   4.471   0.658  1.00  0.00           H  
HETATM   54  H12 UNL     1      -4.688   3.176  -1.311  1.00  0.00           H  
HETATM   55  H13 UNL     1      -5.250   1.742  -2.301  1.00  0.00           H  
HETATM   56  H14 UNL     1      -2.180  -1.201  -0.974  1.00  0.00           H  
HETATM   57  H15 UNL     1      -4.411  -2.171  -0.400  1.00  0.00           H  
HETATM   58  H16 UNL     1      -3.184  -2.875   0.669  1.00  0.00           H  
HETATM   59  H17 UNL     1      -4.240  -1.474   1.232  1.00  0.00           H  
HETATM   60  H18 UNL     1      -1.627   0.662   0.653  1.00  0.00           H  
HETATM   61  H19 UNL     1       0.393   0.237  -0.374  1.00  0.00           H  
HETATM   62  H20 UNL     1       0.419  -1.504  -0.633  1.00  0.00           H  
HETATM   63  H21 UNL     1       2.346  -0.568  -1.487  1.00  0.00           H  
HETATM   64  H22 UNL     1       6.942  -0.828   0.647  1.00  0.00           H  
HETATM   65  H23 UNL     1       8.531   1.224   1.183  1.00  0.00           H  
HETATM   66  H24 UNL     1       8.707   5.071   1.362  1.00  0.00           H  
HETATM   67  H25 UNL     1       9.254   3.401   1.231  1.00  0.00           H  
HETATM   68  H26 UNL     1       4.298   5.097  -0.307  1.00  0.00           H  
HETATM   69  H27 UNL     1       4.823  -1.617   1.132  1.00  0.00           H  
HETATM   70  H28 UNL     1       4.921  -2.132  -1.672  1.00  0.00           H  
HETATM   71  H29 UNL     1       2.647  -2.385   0.876  1.00  0.00           H  
HETATM   72  H30 UNL     1       3.331  -3.682  -0.921  1.00  0.00           H  
HETATM   73  H31 UNL     1      -1.677  -3.556  -0.864  1.00  0.00           H  
HETATM   74  H32 UNL     1      -0.355  -5.109  -2.194  1.00  0.00           H  
HETATM   75  H33 UNL     1       1.604  -6.198  -1.231  1.00  0.00           H  
HETATM   76  H34 UNL     1       2.247  -5.682   1.125  1.00  0.00           H  
HETATM   77  H35 UNL     1       0.897  -4.144   2.443  1.00  0.00           H  
CONECT    1    2   43   44   45
CONECT    2    3   46   47
CONECT    3    4    6   48
CONECT    4    5   49   50
CONECT    5   51   52   53
CONECT    6    7   54   55
CONECT    7    8
CONECT    8    9    9   10
CONECT   10   11   12   56
CONECT   11   57   58   59
CONECT   12   13   60
CONECT   13   14   14   15   36
CONECT   15   16
CONECT   16   17   61   62
CONECT   17   18   34   63
CONECT   18   19
CONECT   19   20   22   32
CONECT   20   21   21   21
CONECT   22   23   23   31
CONECT   23   24   64
CONECT   24   25   25   65
CONECT   25   26   31
CONECT   26   27   28   28
CONECT   27   66   67
CONECT   28   29
CONECT   29   30   30   68
CONECT   30   31
CONECT   32   33   34   69
CONECT   33   70
CONECT   34   35   71
CONECT   35   72
CONECT   36   37
CONECT   37   38   38   42
CONECT   38   39   73
CONECT   39   40   40   74
CONECT   40   41   75
CONECT   41   42   42   76
CONECT   42   77
END

HMDB0304869
     RDKit          3D
Remdesivir
 77 80  0  0  0  0  0  0  0  0999 V2000
   -7.8341    1.8110   -1.8019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3680    2.3645   -0.4501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9408    1.9220   -0.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4839    2.5160    1.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5211    4.0032    1.1722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0034    2.0745   -1.3214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7046    1.4535   -0.9584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8188    0.0990   -0.6174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9823   -0.4033   -0.6820 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7721   -0.8359   -0.1836 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6610   -1.9915    0.4022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1019   -0.2355    0.9590 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9563   -1.1789    1.7682 P   0  0  2  0  0  5  0  0  0  0  0  0
   -1.0702   -0.8433    3.2870 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6082   -0.9294    1.3110 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8809   -0.7131    0.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3235   -0.6570   -0.3557 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1040    0.3048    0.2282 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3477   -0.0461   -0.3339 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2341   -0.0573   -1.8087 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1170   -0.0713   -2.9823 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4693    0.7449    0.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6898    0.2108    0.5548 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4946    1.2872    0.8271 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7850    2.4205    0.5731 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1651    3.7485    0.6957 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4682    4.0925    1.1189 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2551    4.6715    0.3644 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0212    4.3294   -0.0651 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6959    3.0465   -0.1652 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5701    2.0778    0.1502 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4919   -1.5170    0.0975 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3019   -2.2101   -0.7920 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0450   -1.9726   -0.0560 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8645   -2.8407   -1.1187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2351   -2.8687    1.6617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4894   -3.7394    0.8909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8154   -4.0277   -0.3967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0770   -4.9046   -1.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0241   -5.5112   -0.6376 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3863   -5.2446    0.6631 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6133   -4.3425    1.4208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9273    1.7070   -1.7270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4368    0.7563   -1.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5789    2.4678   -2.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0464    1.7813    0.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5968    3.3893   -0.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0659    0.8319    0.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4566    2.1617    1.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1815    2.1449    1.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5008    4.2826    2.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4182    4.4879    0.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6580    4.4707    0.6577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6877    3.1756   -1.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2504    1.7418   -2.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1800   -1.2014   -0.9742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4108   -2.1712   -0.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1842   -2.8750    0.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2399   -1.4745    1.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6269    0.6624    0.6533 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3926    0.2368   -0.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4190   -1.5038   -0.6329 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3462   -0.5681   -1.4869 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9415   -0.8276    0.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5311    1.2242    1.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7069    5.0707    1.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2537    3.4010    1.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2979    5.0966   -0.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8226   -1.6171    1.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9211   -2.1324   -1.6719 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6466   -2.3854    0.8762 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3307   -3.6819   -0.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6767   -3.5558   -0.8643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3552   -5.1088   -2.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6038   -6.1981   -1.2305 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2470   -5.6821    1.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8969   -4.1437    2.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  6
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  6
 20 21  3  0
 19 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 19 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 13 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 34 17  1  0
 42 37  1  0
 31 22  1  0
 31 25  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  2 46  1  0
  2 47  1  0
  3 48  1  0
  4 49  1  0
  4 50  1  0
  5 51  1  0
  5 52  1  0
  5 53  1  0
  6 54  1  0
  6 55  1  0
 10 56  1  6
 11 57  1  0
 11 58  1  0
 11 59  1  0
 12 60  1  0
 16 61  1  0
 16 62  1  0
 17 63  1  6
 23 64  1  0
 24 65  1  0
 27 66  1  0
 27 67  1  0
 29 68  1  0
 32 69  1  1
 33 70  1  0
 34 71  1  1
 35 72  1  0
 38 73  1  0
 39 74  1  0
 40 75  1  0
 41 76  1  0
 42 77  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(2S)-2-{(2R,3S,4R,5R)-[5-(4-aminopyrrolo[2,1-F][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxy-tetrahydro-furan-2-ylmethoxy]phenoxy-(S)-phosphorylamino}propionic acid 2-ethyl-butyl ester	ChEBI
2-Ethylbutyl (2S)-2-{[(S)-{[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-F][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(phenoxy)phosphoryl]amino}propanoate	ChEBI
GS 5734	ChEBI
GS-5734	ChEBI
GS5734	ChEBI
Remdesivirum	ChEBI
(2S)-2-{(2R,3S,4R,5R)-[5-(4-aminopyrrolo[2,1-F][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxy-tetrahydro-furan-2-ylmethoxy]phenoxy-(S)-phosphorylamino}propionate 2-ethyl-butyl ester	Generator
2-Ethylbutyl (2S)-2-{[(S)-{[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-F][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(phenoxy)phosphoryl]amino}propanoic acid	Generator
2-Ethylbutyl (2S)-2-(((2R, 3S, 4R, 5R)-5-(4-aminopyrrolo(2,1-F) (1,2,4)triazin-7-yl)-5-cyano-3,4-dihydroxytetrahydrofuran-2-yl) methoxy)(phenoxy) phosphoryl) amino) propanoate	HMDB
Veklury	HMDB
L-Alanine, N-((S)-hydroxyphenoxyphosphinyl)-, 2-ethylbutyl ester, 6-ester with 2-C-(4-aminopyrrolo(2,1-F)(1,2,4)triazin-7-yl)-2,5-anhydro-D-altrononitrile	HMDB

Chemical Formula

C₂₇H₃₅N₆O₈P

Average Molecular Weight

602.585

Monoisotopic Molecular Weight

602.225399109

IUPAC Name

2-ethylbutyl (2S)-2-{[(S)-{[(2R,3S,4R,5R)-5-{4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl}-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy}(phenoxy)phosphoryl]amino}propanoate

Traditional Name

2-ethylbutyl (2S)-2-{[(S)-[(2R,3S,4R,5R)-5-{4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl}-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy(phenoxy)phosphoryl]amino}propanoate

CAS Registry Number

Not Available

SMILES

CCC(CC)COC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@](C#N)([C@H](O)[C@@H]1O)C1=CC=C2N1N=CN=C2N)OC1=CC=CC=C1

InChI Identifier

InChI=1S/C27H35N6O8P/c1-4-18(5-2)13-38-26(36)17(3)32-42(37,41-19-9-7-6-8-10-19)39-14-21-23(34)24(35)27(15-28,40-21)22-12-11-20-25(29)30-16-31-33(20)22/h6-12,16-18,21,23-24,34-35H,4-5,13-14H2,1-3H3,(H,32,37)(H2,29,30,31)/t17-,21+,23+,24+,27-,42-/m0/s1

InChI Key

RWWYLEGWBNMMLJ-YSOARWBDSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acid esters

Alternative Parents

Substituents

Alpha-amino acid ester
Alanine or derivatives
Glycosyl compound
C-glycosyl compound
Pentose monosaccharide
Pyrrolo[2,1-f][1,2,4]triazine
Phenoxy compound
Phosphoric diester monoamide
1,2,4-triazine
Imidolactam
Organic phosphoric acid amide
Benzenoid
Triazine
Substituted pyrrole
Phosphoric acid ester
Organic phosphoric acid derivative
Monosaccharide
Monocyclic benzene moiety
Heteroaromatic compound
Tetrahydrofuran
Pyrrole
Secondary alcohol
Carboxylic acid ester
1,2-diol
Oxacycle
Azacycle
Organoheterocyclic compound
Nitrile
Carbonitrile
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary amine
Organooxygen compound
Organonitrogen compound
Carbonyl group
Amine
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0304869)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	2.2	ALOGPS
logP	2.01	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	10.23	ChemAxon
pKa (Strongest Basic)	4.86	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	203.55 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	161.81 m³·mol⁻¹	ChemAxon
Polarizability	59.95 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	235.943	32859911
AllCCS	[M+H-H2O]+	234.737	32859911
AllCCS	[M+Na]+	237.33	32859911
AllCCS	[M+NH4]+	237.026	32859911
AllCCS	[M-H]-	225.98	32859911
AllCCS	[M+Na-2H]-	228.52	32859911
AllCCS	[M+HCOO]-	231.442	32859911
DeepCCS	[M+H]+	217.658	30932474
DeepCCS	[M-H]-	215.833	30932474
DeepCCS	[M-2H]-	249.36	30932474
DeepCCS	[M+Na]+	223.264	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Remdesivir,3TMS,isomer #1	CCC(CC)COC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@](C#N)(C2=CC=C3C(N[Si](C)(C)C)=NC=NN23)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)OC1=CC=CC=C1	4343.3	Semi standard non polar	33892256
Remdesivir,3TMS,isomer #1	CCC(CC)COC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@](C#N)(C2=CC=C3C(N[Si](C)(C)C)=NC=NN23)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)OC1=CC=CC=C1	3905.7	Standard non polar	33892256
Remdesivir,3TMS,isomer #1	CCC(CC)COC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@](C#N)(C2=CC=C3C(N[Si](C)(C)C)=NC=NN23)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)OC1=CC=CC=C1	5923.4	Standard polar	33892256
Remdesivir,3TMS,isomer #2	CCC(CC)COC(=O)[C@H](C)N([Si](C)(C)C)[P@](=O)(OC[C@H]1O[C@@](C#N)(C2=CC=C3C(N)=NC=NN23)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)OC1=CC=CC=C1	4288.4	Semi standard non polar	33892256
Remdesivir,3TMS,isomer #2	CCC(CC)COC(=O)[C@H](C)N([Si](C)(C)C)[P@](=O)(OC[C@H]1O[C@@](C#N)(C2=CC=C3C(N)=NC=NN23)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)OC1=CC=CC=C1	3991.9	Standard non polar	33892256
Remdesivir,3TMS,isomer #2	CCC(CC)COC(=O)[C@H](C)N([Si](C)(C)C)[P@](=O)(OC[C@H]1O[C@@](C#N)(C2=CC=C3C(N)=NC=NN23)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)OC1=CC=CC=C1	6198.3	Standard polar	33892256
Remdesivir,3TMS,isomer #3	CCC(CC)COC(=O)[C@H](C)N([Si](C)(C)C)[P@](=O)(OC[C@H]1O[C@@](C#N)(C2=CC=C3C(N[Si](C)(C)C)=NC=NN23)[C@H](O[Si](C)(C)C)[C@@H]1O)OC1=CC=CC=C1	4402.9	Semi standard non polar	33892256
Remdesivir,3TMS,isomer #3	CCC(CC)COC(=O)[C@H](C)N([Si](C)(C)C)[P@](=O)(OC[C@H]1O[C@@](C#N)(C2=CC=C3C(N[Si](C)(C)C)=NC=NN23)[C@H](O[Si](C)(C)C)[C@@H]1O)OC1=CC=CC=C1	4110.9	Standard non polar	33892256
Remdesivir,3TMS,isomer #3	CCC(CC)COC(=O)[C@H](C)N([Si](C)(C)C)[P@](=O)(OC[C@H]1O[C@@](C#N)(C2=CC=C3C(N[Si](C)(C)C)=NC=NN23)[C@H](O[Si](C)(C)C)[C@@H]1O)OC1=CC=CC=C1	5887.6	Standard polar	33892256
Remdesivir,3TMS,isomer #4	CCC(CC)COC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@](C#N)(C2=CC=C3C(N([Si](C)(C)C)[Si](C)(C)C)=NC=NN23)[C@H](O[Si](C)(C)C)[C@@H]1O)OC1=CC=CC=C1	4389.7	Semi standard non polar	33892256
Remdesivir,3TMS,isomer #4	CCC(CC)COC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@](C#N)(C2=CC=C3C(N([Si](C)(C)C)[Si](C)(C)C)=NC=NN23)[C@H](O[Si](C)(C)C)[C@@H]1O)OC1=CC=CC=C1	3971.2	Standard non polar	33892256
Remdesivir,3TMS,isomer #4	CCC(CC)COC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@](C#N)(C2=CC=C3C(N([Si](C)(C)C)[Si](C)(C)C)=NC=NN23)[C@H](O[Si](C)(C)C)[C@@H]1O)OC1=CC=CC=C1	5813.2	Standard polar	33892256
Remdesivir,3TMS,isomer #5	CCC(CC)COC(=O)[C@H](C)N([Si](C)(C)C)[P@](=O)(OC[C@H]1O[C@@](C#N)(C2=CC=C3C(N[Si](C)(C)C)=NC=NN23)[C@H](O)[C@@H]1O[Si](C)(C)C)OC1=CC=CC=C1	4379.2	Semi standard non polar	33892256
Remdesivir,3TMS,isomer #5	CCC(CC)COC(=O)[C@H](C)N([Si](C)(C)C)[P@](=O)(OC[C@H]1O[C@@](C#N)(C2=CC=C3C(N[Si](C)(C)C)=NC=NN23)[C@H](O)[C@@H]1O[Si](C)(C)C)OC1=CC=CC=C1	4076.9	Standard non polar	33892256
Remdesivir,3TMS,isomer #5	CCC(CC)COC(=O)[C@H](C)N([Si](C)(C)C)[P@](=O)(OC[C@H]1O[C@@](C#N)(C2=CC=C3C(N[Si](C)(C)C)=NC=NN23)[C@H](O)[C@@H]1O[Si](C)(C)C)OC1=CC=CC=C1	5910.7	Standard polar	33892256
Remdesivir,3TMS,isomer #6	CCC(CC)COC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@](C#N)(C2=CC=C3C(N([Si](C)(C)C)[Si](C)(C)C)=NC=NN23)[C@H](O)[C@@H]1O[Si](C)(C)C)OC1=CC=CC=C1	4366.9	Semi standard non polar	33892256
Remdesivir,3TMS,isomer #6	CCC(CC)COC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@](C#N)(C2=CC=C3C(N([Si](C)(C)C)[Si](C)(C)C)=NC=NN23)[C@H](O)[C@@H]1O[Si](C)(C)C)OC1=CC=CC=C1	3930.0	Standard non polar	33892256
Remdesivir,3TMS,isomer #6	CCC(CC)COC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@](C#N)(C2=CC=C3C(N([Si](C)(C)C)[Si](C)(C)C)=NC=NN23)[C@H](O)[C@@H]1O[Si](C)(C)C)OC1=CC=CC=C1	5833.8	Standard polar	33892256
Remdesivir,3TMS,isomer #7	CCC(CC)COC(=O)[C@H](C)N([Si](C)(C)C)[P@](=O)(OC[C@H]1O[C@@](C#N)(C2=CC=C3C(N([Si](C)(C)C)[Si](C)(C)C)=NC=NN23)[C@H](O)[C@@H]1O)OC1=CC=CC=C1	4418.8	Semi standard non polar	33892256
Remdesivir,3TMS,isomer #7	CCC(CC)COC(=O)[C@H](C)N([Si](C)(C)C)[P@](=O)(OC[C@H]1O[C@@](C#N)(C2=CC=C3C(N([Si](C)(C)C)[Si](C)(C)C)=NC=NN23)[C@H](O)[C@@H]1O)OC1=CC=CC=C1	4145.0	Standard non polar	33892256
Remdesivir,3TMS,isomer #7	CCC(CC)COC(=O)[C@H](C)N([Si](C)(C)C)[P@](=O)(OC[C@H]1O[C@@](C#N)(C2=CC=C3C(N([Si](C)(C)C)[Si](C)(C)C)=NC=NN23)[C@H](O)[C@@H]1O)OC1=CC=CC=C1	5841.2	Standard polar	33892256
Remdesivir,4TMS,isomer #1	CCC(CC)COC(=O)[C@H](C)N([Si](C)(C)C)[P@](=O)(OC[C@H]1O[C@@](C#N)(C2=CC=C3C(N[Si](C)(C)C)=NC=NN23)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)OC1=CC=CC=C1	4369.6	Semi standard non polar	33892256
Remdesivir,4TMS,isomer #1	CCC(CC)COC(=O)[C@H](C)N([Si](C)(C)C)[P@](=O)(OC[C@H]1O[C@@](C#N)(C2=CC=C3C(N[Si](C)(C)C)=NC=NN23)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)OC1=CC=CC=C1	4015.8	Standard non polar	33892256
Remdesivir,4TMS,isomer #1	CCC(CC)COC(=O)[C@H](C)N([Si](C)(C)C)[P@](=O)(OC[C@H]1O[C@@](C#N)(C2=CC=C3C(N[Si](C)(C)C)=NC=NN23)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)OC1=CC=CC=C1	5633.6	Standard polar	33892256
Remdesivir,4TMS,isomer #2	CCC(CC)COC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@](C#N)(C2=CC=C3C(N([Si](C)(C)C)[Si](C)(C)C)=NC=NN23)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)OC1=CC=CC=C1	4361.1	Semi standard non polar	33892256
Remdesivir,4TMS,isomer #2	CCC(CC)COC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@](C#N)(C2=CC=C3C(N([Si](C)(C)C)[Si](C)(C)C)=NC=NN23)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)OC1=CC=CC=C1	3855.6	Standard non polar	33892256
Remdesivir,4TMS,isomer #2	CCC(CC)COC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@](C#N)(C2=CC=C3C(N([Si](C)(C)C)[Si](C)(C)C)=NC=NN23)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)OC1=CC=CC=C1	5503.6	Standard polar	33892256
Remdesivir,4TMS,isomer #3	CCC(CC)COC(=O)[C@H](C)N([Si](C)(C)C)[P@](=O)(OC[C@H]1O[C@@](C#N)(C2=CC=C3C(N([Si](C)(C)C)[Si](C)(C)C)=NC=NN23)[C@H](O[Si](C)(C)C)[C@@H]1O)OC1=CC=CC=C1	4407.7	Semi standard non polar	33892256
Remdesivir,4TMS,isomer #3	CCC(CC)COC(=O)[C@H](C)N([Si](C)(C)C)[P@](=O)(OC[C@H]1O[C@@](C#N)(C2=CC=C3C(N([Si](C)(C)C)[Si](C)(C)C)=NC=NN23)[C@H](O[Si](C)(C)C)[C@@H]1O)OC1=CC=CC=C1	4057.8	Standard non polar	33892256
Remdesivir,4TMS,isomer #3	CCC(CC)COC(=O)[C@H](C)N([Si](C)(C)C)[P@](=O)(OC[C@H]1O[C@@](C#N)(C2=CC=C3C(N([Si](C)(C)C)[Si](C)(C)C)=NC=NN23)[C@H](O[Si](C)(C)C)[C@@H]1O)OC1=CC=CC=C1	5521.6	Standard polar	33892256
Remdesivir,4TMS,isomer #4	CCC(CC)COC(=O)[C@H](C)N([Si](C)(C)C)[P@](=O)(OC[C@H]1O[C@@](C#N)(C2=CC=C3C(N([Si](C)(C)C)[Si](C)(C)C)=NC=NN23)[C@H](O)[C@@H]1O[Si](C)(C)C)OC1=CC=CC=C1	4387.8	Semi standard non polar	33892256
Remdesivir,4TMS,isomer #4	CCC(CC)COC(=O)[C@H](C)N([Si](C)(C)C)[P@](=O)(OC[C@H]1O[C@@](C#N)(C2=CC=C3C(N([Si](C)(C)C)[Si](C)(C)C)=NC=NN23)[C@H](O)[C@@H]1O[Si](C)(C)C)OC1=CC=CC=C1	4021.1	Standard non polar	33892256
Remdesivir,4TMS,isomer #4	CCC(CC)COC(=O)[C@H](C)N([Si](C)(C)C)[P@](=O)(OC[C@H]1O[C@@](C#N)(C2=CC=C3C(N([Si](C)(C)C)[Si](C)(C)C)=NC=NN23)[C@H](O)[C@@H]1O[Si](C)(C)C)OC1=CC=CC=C1	5534.4	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Remdesivir 10V, Positive-QTOF	splash10-0ue9-4169243000-7f52b09d5cf540f241c1	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Remdesivir 20V, Positive-QTOF	splash10-0ue9-0393201000-c3ac56b9d4242a844e08	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Remdesivir 40V, Positive-QTOF	splash10-0a4i-9040001000-1903ea2b31533ee470fc	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Remdesivir 10V, Negative-QTOF	splash10-0udi-1100139000-d8e84c389e09291844fd	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Remdesivir 20V, Negative-QTOF	splash10-0007-1000900000-3809b6beca8a3880eb73	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Remdesivir 40V, Negative-QTOF	splash10-006x-8922210000-523cd23de4e5a3299d63	2021-10-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

58827832

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Remdesivir

METLIN ID

Not Available

PubChem Compound

121304016

PDB ID

Not Available

ChEBI ID

145994

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Remdesivir (HMDB0304869)

MOL for HMDB0304869 (Remdesivir)

3D MOL for HMDB0304869 (Remdesivir)

3D SDF for HMDB0304869 (Remdesivir)

3D-SDF for HMDB0304869 (Remdesivir)

PDB for HMDB0304869 (Remdesivir)

3D PDB for HMDB0304869 (Remdesivir)

SMILES for HMDB0304869 (Remdesivir)

INCHI for HMDB0304869 (Remdesivir)

Structure for HMDB0304869 (Remdesivir)

3D Structure for HMDB0304869 (Remdesivir)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra