Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 08:51:36 UTC

Update Date

2021-09-26 23:03:31 UTC

HMDB ID

HMDB0251499

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2,5-Diamino-4,5-diketopyrimidine

Description

2,5-Diamino-4,5-diketopyrimidine, also known as divicine, belongs to the class of organic compounds known as hydropyrimidines. Hydropyrimidines are compounds containing a hydrogenated pyrimidine ring (i.e. containing less than the maximum number of double bonds.). Based on a literature review very few articles have been published on 2,5-Diamino-4,5-diketopyrimidine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2,5-diamino-4,5-diketopyrimidine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2,5-Diamino-4,5-diketopyrimidine is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Divicine	HMDB
Divicine monohydrochloride	HMDB
2,5-Diamino-4,5-diketopyrimidine	MeSH

Chemical Formula

C₄H₆N₄O₂

Average Molecular Weight

142.118

Monoisotopic Molecular Weight

142.049075449

IUPAC Name

2,6-diamino-3,4,5,6-tetrahydropyrimidine-4,5-dione

Traditional Name

divicine

CAS Registry Number

Not Available

SMILES

NC1N=C(N)NC(=O)C1=O

InChI Identifier

InChI=1S/C4H6N4O2/c5-2-1(9)3(10)8-4(6)7-2/h2H,5H2,(H3,6,7,8,10)

InChI Key

NVANETMVFYSFSK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydropyrimidines. Hydropyrimidines are compounds containing a hydrogenated pyrimidine ring (i.E. Containing less than the maximum number of double bonds.).

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazines

Sub Class

Pyrimidines and pyrimidine derivatives

Direct Parent

Hydropyrimidines

Alternative Parents

Substituents

Hydropyrimidine
1,4,5,6-tetrahydropyrimidine
Guanidine
Ketone
Cyclic ketone
Carboxylic acid derivative
Carboximidamide
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Azacycle
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Organic oxide
Organopnictogen compound
Carbonyl group
Hydrocarbon derivative
Organic nitrogen compound
Organic oxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

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	ALOGPS
logP	-1.7	ChemAxon
logS	-0.71	ALOGPS
pKa (Strongest Acidic)	4.02	ChemAxon
pKa (Strongest Basic)	5.98	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	110.57 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	31.43 m³·mol⁻¹	ChemAxon
Polarizability	12.05 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	128.515	30932474
DeepCCS	[M-H]-	124.869	30932474
DeepCCS	[M-2H]-	161.998	30932474
DeepCCS	[M+Na]+	137.137	30932474
AllCCS	[M+H]+	130.7	32859911
AllCCS	[M+H-H2O]+	126.1	32859911
AllCCS	[M+NH4]+	135.0	32859911
AllCCS	[M+Na]+	136.2	32859911
AllCCS	[M-H]-	122.6	32859911
AllCCS	[M+Na-2H]-	124.3	32859911
AllCCS	[M+HCOO]-	126.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2,5-Diamino-4,5-diketopyrimidine	NC1N=C(N)NC(=O)C1=O	2622.3	Standard polar	33892256
2,5-Diamino-4,5-diketopyrimidine	NC1N=C(N)NC(=O)C1=O	1837.8	Standard non polar	33892256
2,5-Diamino-4,5-diketopyrimidine	NC1N=C(N)NC(=O)C1=O	1768.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2,5-Diamino-4,5-diketopyrimidine,1TMS,isomer #1	C[Si](C)(C)OC1=C(N)N=C(N)[NH]C1=O	1786.7	Semi standard non polar	33892256
2,5-Diamino-4,5-diketopyrimidine,1TMS,isomer #1	C[Si](C)(C)OC1=C(N)N=C(N)[NH]C1=O	1788.6	Standard non polar	33892256
2,5-Diamino-4,5-diketopyrimidine,1TMS,isomer #1	C[Si](C)(C)OC1=C(N)N=C(N)[NH]C1=O	2930.8	Standard polar	33892256
2,5-Diamino-4,5-diketopyrimidine,1TMS,isomer #2	C[Si](C)(C)NC1N=C(N)NC(=O)C1=O	1880.3	Semi standard non polar	33892256
2,5-Diamino-4,5-diketopyrimidine,1TMS,isomer #2	C[Si](C)(C)NC1N=C(N)NC(=O)C1=O	1777.1	Standard non polar	33892256
2,5-Diamino-4,5-diketopyrimidine,1TMS,isomer #2	C[Si](C)(C)NC1N=C(N)NC(=O)C1=O	3718.2	Standard polar	33892256
2,5-Diamino-4,5-diketopyrimidine,1TMS,isomer #3	C[Si](C)(C)NC1=NC(N)C(=O)C(=O)N1	1927.5	Semi standard non polar	33892256
2,5-Diamino-4,5-diketopyrimidine,1TMS,isomer #3	C[Si](C)(C)NC1=NC(N)C(=O)C(=O)N1	1722.5	Standard non polar	33892256
2,5-Diamino-4,5-diketopyrimidine,1TMS,isomer #3	C[Si](C)(C)NC1=NC(N)C(=O)C(=O)N1	3781.7	Standard polar	33892256
2,5-Diamino-4,5-diketopyrimidine,1TMS,isomer #4	C[Si](C)(C)N1C(=O)C(=O)C(N)N=C1N	1802.0	Semi standard non polar	33892256
2,5-Diamino-4,5-diketopyrimidine,1TMS,isomer #4	C[Si](C)(C)N1C(=O)C(=O)C(N)N=C1N	1578.7	Standard non polar	33892256
2,5-Diamino-4,5-diketopyrimidine,1TMS,isomer #4	C[Si](C)(C)N1C(=O)C(=O)C(N)N=C1N	3423.1	Standard polar	33892256
2,5-Diamino-4,5-diketopyrimidine,2TMS,isomer #1	C[Si](C)(C)NC1=C(O[Si](C)(C)C)C(=O)[NH]C(N)=N1	1853.5	Semi standard non polar	33892256
2,5-Diamino-4,5-diketopyrimidine,2TMS,isomer #1	C[Si](C)(C)NC1=C(O[Si](C)(C)C)C(=O)[NH]C(N)=N1	1926.2	Standard non polar	33892256
2,5-Diamino-4,5-diketopyrimidine,2TMS,isomer #1	C[Si](C)(C)NC1=C(O[Si](C)(C)C)C(=O)[NH]C(N)=N1	2627.2	Standard polar	33892256
2,5-Diamino-4,5-diketopyrimidine,2TMS,isomer #2	C[Si](C)(C)NC1=NC(N)=C(O[Si](C)(C)C)C(=O)[NH]1	1845.3	Semi standard non polar	33892256
2,5-Diamino-4,5-diketopyrimidine,2TMS,isomer #2	C[Si](C)(C)NC1=NC(N)=C(O[Si](C)(C)C)C(=O)[NH]1	1875.5	Standard non polar	33892256
2,5-Diamino-4,5-diketopyrimidine,2TMS,isomer #2	C[Si](C)(C)NC1=NC(N)=C(O[Si](C)(C)C)C(=O)[NH]1	2701.2	Standard polar	33892256
2,5-Diamino-4,5-diketopyrimidine,2TMS,isomer #3	C[Si](C)(C)OC1=C(N)N=C(N)N([Si](C)(C)C)C1=O	1899.9	Semi standard non polar	33892256
2,5-Diamino-4,5-diketopyrimidine,2TMS,isomer #3	C[Si](C)(C)OC1=C(N)N=C(N)N([Si](C)(C)C)C1=O	1857.4	Standard non polar	33892256
2,5-Diamino-4,5-diketopyrimidine,2TMS,isomer #3	C[Si](C)(C)OC1=C(N)N=C(N)N([Si](C)(C)C)C1=O	2801.7	Standard polar	33892256
2,5-Diamino-4,5-diketopyrimidine,2TMS,isomer #4	C[Si](C)(C)NC1=NC(N[Si](C)(C)C)C(=O)C(=O)N1	1906.5	Semi standard non polar	33892256
2,5-Diamino-4,5-diketopyrimidine,2TMS,isomer #4	C[Si](C)(C)NC1=NC(N[Si](C)(C)C)C(=O)C(=O)N1	1900.9	Standard non polar	33892256
2,5-Diamino-4,5-diketopyrimidine,2TMS,isomer #4	C[Si](C)(C)NC1=NC(N[Si](C)(C)C)C(=O)C(=O)N1	4047.8	Standard polar	33892256
2,5-Diamino-4,5-diketopyrimidine,2TMS,isomer #5	C[Si](C)(C)N(C1N=C(N)NC(=O)C1=O)[Si](C)(C)C	1940.6	Semi standard non polar	33892256
2,5-Diamino-4,5-diketopyrimidine,2TMS,isomer #5	C[Si](C)(C)N(C1N=C(N)NC(=O)C1=O)[Si](C)(C)C	1970.8	Standard non polar	33892256
2,5-Diamino-4,5-diketopyrimidine,2TMS,isomer #5	C[Si](C)(C)N(C1N=C(N)NC(=O)C1=O)[Si](C)(C)C	3866.1	Standard polar	33892256
2,5-Diamino-4,5-diketopyrimidine,2TMS,isomer #6	C[Si](C)(C)NC1N=C(N)N([Si](C)(C)C)C(=O)C1=O	1815.4	Semi standard non polar	33892256
2,5-Diamino-4,5-diketopyrimidine,2TMS,isomer #6	C[Si](C)(C)NC1N=C(N)N([Si](C)(C)C)C(=O)C1=O	1723.5	Standard non polar	33892256
2,5-Diamino-4,5-diketopyrimidine,2TMS,isomer #6	C[Si](C)(C)NC1N=C(N)N([Si](C)(C)C)C(=O)C1=O	3373.0	Standard polar	33892256
2,5-Diamino-4,5-diketopyrimidine,2TMS,isomer #7	C[Si](C)(C)N(C1=NC(N)C(=O)C(=O)N1)[Si](C)(C)C	2017.1	Semi standard non polar	33892256
2,5-Diamino-4,5-diketopyrimidine,2TMS,isomer #7	C[Si](C)(C)N(C1=NC(N)C(=O)C(=O)N1)[Si](C)(C)C	1851.4	Standard non polar	33892256
2,5-Diamino-4,5-diketopyrimidine,2TMS,isomer #7	C[Si](C)(C)N(C1=NC(N)C(=O)C(=O)N1)[Si](C)(C)C	3795.7	Standard polar	33892256
2,5-Diamino-4,5-diketopyrimidine,2TMS,isomer #8	C[Si](C)(C)NC1=NC(N)C(=O)C(=O)N1[Si](C)(C)C	1907.1	Semi standard non polar	33892256
2,5-Diamino-4,5-diketopyrimidine,2TMS,isomer #8	C[Si](C)(C)NC1=NC(N)C(=O)C(=O)N1[Si](C)(C)C	1730.9	Standard non polar	33892256
2,5-Diamino-4,5-diketopyrimidine,2TMS,isomer #8	C[Si](C)(C)NC1=NC(N)C(=O)C(=O)N1[Si](C)(C)C	3417.6	Standard polar	33892256
2,5-Diamino-4,5-diketopyrimidine,3TMS,isomer #1	C[Si](C)(C)NC1=NC(N[Si](C)(C)C)=C(O[Si](C)(C)C)C(=O)[NH]1	1874.8	Semi standard non polar	33892256
2,5-Diamino-4,5-diketopyrimidine,3TMS,isomer #1	C[Si](C)(C)NC1=NC(N[Si](C)(C)C)=C(O[Si](C)(C)C)C(=O)[NH]1	1939.3	Standard non polar	33892256
2,5-Diamino-4,5-diketopyrimidine,3TMS,isomer #1	C[Si](C)(C)NC1=NC(N[Si](C)(C)C)=C(O[Si](C)(C)C)C(=O)[NH]1	2639.1	Standard polar	33892256
2,5-Diamino-4,5-diketopyrimidine,3TMS,isomer #10	C[Si](C)(C)N1C(=O)C(=O)C(N)N=C1N([Si](C)(C)C)[Si](C)(C)C	1940.4	Semi standard non polar	33892256
2,5-Diamino-4,5-diketopyrimidine,3TMS,isomer #10	C[Si](C)(C)N1C(=O)C(=O)C(N)N=C1N([Si](C)(C)C)[Si](C)(C)C	1804.8	Standard non polar	33892256
2,5-Diamino-4,5-diketopyrimidine,3TMS,isomer #10	C[Si](C)(C)N1C(=O)C(=O)C(N)N=C1N([Si](C)(C)C)[Si](C)(C)C	3219.9	Standard polar	33892256
2,5-Diamino-4,5-diketopyrimidine,3TMS,isomer #2	C[Si](C)(C)OC1=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N)[NH]C1=O	1868.1	Semi standard non polar	33892256
2,5-Diamino-4,5-diketopyrimidine,3TMS,isomer #2	C[Si](C)(C)OC1=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N)[NH]C1=O	2024.3	Standard non polar	33892256
2,5-Diamino-4,5-diketopyrimidine,3TMS,isomer #2	C[Si](C)(C)OC1=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N)[NH]C1=O	2540.5	Standard polar	33892256
2,5-Diamino-4,5-diketopyrimidine,3TMS,isomer #3	C[Si](C)(C)NC1=C(O[Si](C)(C)C)C(=O)N([Si](C)(C)C)C(N)=N1	1902.9	Semi standard non polar	33892256
2,5-Diamino-4,5-diketopyrimidine,3TMS,isomer #3	C[Si](C)(C)NC1=C(O[Si](C)(C)C)C(=O)N([Si](C)(C)C)C(N)=N1	1903.6	Standard non polar	33892256
2,5-Diamino-4,5-diketopyrimidine,3TMS,isomer #3	C[Si](C)(C)NC1=C(O[Si](C)(C)C)C(=O)N([Si](C)(C)C)C(N)=N1	2601.3	Standard polar	33892256
2,5-Diamino-4,5-diketopyrimidine,3TMS,isomer #4	C[Si](C)(C)OC1=C(N)N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C1=O	1897.8	Semi standard non polar	33892256
2,5-Diamino-4,5-diketopyrimidine,3TMS,isomer #4	C[Si](C)(C)OC1=C(N)N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C1=O	1954.3	Standard non polar	33892256
2,5-Diamino-4,5-diketopyrimidine,3TMS,isomer #4	C[Si](C)(C)OC1=C(N)N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C1=O	2535.3	Standard polar	33892256
2,5-Diamino-4,5-diketopyrimidine,3TMS,isomer #5	C[Si](C)(C)NC1=NC(N)=C(O[Si](C)(C)C)C(=O)N1[Si](C)(C)C	1909.0	Semi standard non polar	33892256
2,5-Diamino-4,5-diketopyrimidine,3TMS,isomer #5	C[Si](C)(C)NC1=NC(N)=C(O[Si](C)(C)C)C(=O)N1[Si](C)(C)C	1920.4	Standard non polar	33892256
2,5-Diamino-4,5-diketopyrimidine,3TMS,isomer #5	C[Si](C)(C)NC1=NC(N)=C(O[Si](C)(C)C)C(=O)N1[Si](C)(C)C	2544.3	Standard polar	33892256
2,5-Diamino-4,5-diketopyrimidine,3TMS,isomer #6	C[Si](C)(C)NC1N=C(N([Si](C)(C)C)[Si](C)(C)C)NC(=O)C1=O	1946.9	Semi standard non polar	33892256
2,5-Diamino-4,5-diketopyrimidine,3TMS,isomer #6	C[Si](C)(C)NC1N=C(N([Si](C)(C)C)[Si](C)(C)C)NC(=O)C1=O	1987.0	Standard non polar	33892256
2,5-Diamino-4,5-diketopyrimidine,3TMS,isomer #6	C[Si](C)(C)NC1N=C(N([Si](C)(C)C)[Si](C)(C)C)NC(=O)C1=O	3855.2	Standard polar	33892256
2,5-Diamino-4,5-diketopyrimidine,3TMS,isomer #7	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)C(=O)C(=O)N1	1986.7	Semi standard non polar	33892256
2,5-Diamino-4,5-diketopyrimidine,3TMS,isomer #7	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)C(=O)C(=O)N1	2083.9	Standard non polar	33892256
2,5-Diamino-4,5-diketopyrimidine,3TMS,isomer #7	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)C(=O)C(=O)N1	3980.3	Standard polar	33892256
2,5-Diamino-4,5-diketopyrimidine,3TMS,isomer #8	C[Si](C)(C)NC1=NC(N[Si](C)(C)C)C(=O)C(=O)N1[Si](C)(C)C	1884.4	Semi standard non polar	33892256
2,5-Diamino-4,5-diketopyrimidine,3TMS,isomer #8	C[Si](C)(C)NC1=NC(N[Si](C)(C)C)C(=O)C(=O)N1[Si](C)(C)C	1862.0	Standard non polar	33892256
2,5-Diamino-4,5-diketopyrimidine,3TMS,isomer #8	C[Si](C)(C)NC1=NC(N[Si](C)(C)C)C(=O)C(=O)N1[Si](C)(C)C	3376.8	Standard polar	33892256
2,5-Diamino-4,5-diketopyrimidine,3TMS,isomer #9	C[Si](C)(C)N1C(=O)C(=O)C(N([Si](C)(C)C)[Si](C)(C)C)N=C1N	1855.9	Semi standard non polar	33892256
2,5-Diamino-4,5-diketopyrimidine,3TMS,isomer #9	C[Si](C)(C)N1C(=O)C(=O)C(N([Si](C)(C)C)[Si](C)(C)C)N=C1N	1885.1	Standard non polar	33892256
2,5-Diamino-4,5-diketopyrimidine,3TMS,isomer #9	C[Si](C)(C)N1C(=O)C(=O)C(N([Si](C)(C)C)[Si](C)(C)C)N=C1N	3367.4	Standard polar	33892256
2,5-Diamino-4,5-diketopyrimidine,4TMS,isomer #1	C[Si](C)(C)NC1=C(O[Si](C)(C)C)C(=O)[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=N1	1954.4	Semi standard non polar	33892256
2,5-Diamino-4,5-diketopyrimidine,4TMS,isomer #1	C[Si](C)(C)NC1=C(O[Si](C)(C)C)C(=O)[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=N1	1993.3	Standard non polar	33892256
2,5-Diamino-4,5-diketopyrimidine,4TMS,isomer #1	C[Si](C)(C)NC1=C(O[Si](C)(C)C)C(=O)[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=N1	2305.1	Standard polar	33892256
2,5-Diamino-4,5-diketopyrimidine,4TMS,isomer #2	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C(O[Si](C)(C)C)C(=O)[NH]1	1947.0	Semi standard non polar	33892256
2,5-Diamino-4,5-diketopyrimidine,4TMS,isomer #2	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C(O[Si](C)(C)C)C(=O)[NH]1	1983.2	Standard non polar	33892256
2,5-Diamino-4,5-diketopyrimidine,4TMS,isomer #2	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C(O[Si](C)(C)C)C(=O)[NH]1	2406.9	Standard polar	33892256
2,5-Diamino-4,5-diketopyrimidine,4TMS,isomer #3	C[Si](C)(C)NC1=C(O[Si](C)(C)C)C(=O)N([Si](C)(C)C)C(N[Si](C)(C)C)=N1	1954.3	Semi standard non polar	33892256
2,5-Diamino-4,5-diketopyrimidine,4TMS,isomer #3	C[Si](C)(C)NC1=C(O[Si](C)(C)C)C(=O)N([Si](C)(C)C)C(N[Si](C)(C)C)=N1	1982.4	Standard non polar	33892256
2,5-Diamino-4,5-diketopyrimidine,4TMS,isomer #3	C[Si](C)(C)NC1=C(O[Si](C)(C)C)C(=O)N([Si](C)(C)C)C(N[Si](C)(C)C)=N1	2394.4	Standard polar	33892256
2,5-Diamino-4,5-diketopyrimidine,4TMS,isomer #4	C[Si](C)(C)OC1=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N)N([Si](C)(C)C)C1=O	1951.2	Semi standard non polar	33892256
2,5-Diamino-4,5-diketopyrimidine,4TMS,isomer #4	C[Si](C)(C)OC1=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N)N([Si](C)(C)C)C1=O	1983.5	Standard non polar	33892256
2,5-Diamino-4,5-diketopyrimidine,4TMS,isomer #4	C[Si](C)(C)OC1=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N)N([Si](C)(C)C)C1=O	2546.0	Standard polar	33892256
2,5-Diamino-4,5-diketopyrimidine,4TMS,isomer #5	C[Si](C)(C)OC1=C(N)N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C1=O	2002.3	Semi standard non polar	33892256
2,5-Diamino-4,5-diketopyrimidine,4TMS,isomer #5	C[Si](C)(C)OC1=C(N)N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C1=O	2050.8	Standard non polar	33892256
2,5-Diamino-4,5-diketopyrimidine,4TMS,isomer #5	C[Si](C)(C)OC1=C(N)N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C1=O	2442.6	Standard polar	33892256
2,5-Diamino-4,5-diketopyrimidine,4TMS,isomer #6	C[Si](C)(C)N(C1=NC(N([Si](C)(C)C)[Si](C)(C)C)C(=O)C(=O)N1)[Si](C)(C)C	2032.6	Semi standard non polar	33892256
2,5-Diamino-4,5-diketopyrimidine,4TMS,isomer #6	C[Si](C)(C)N(C1=NC(N([Si](C)(C)C)[Si](C)(C)C)C(=O)C(=O)N1)[Si](C)(C)C	2154.1	Standard non polar	33892256
2,5-Diamino-4,5-diketopyrimidine,4TMS,isomer #6	C[Si](C)(C)N(C1=NC(N([Si](C)(C)C)[Si](C)(C)C)C(=O)C(=O)N1)[Si](C)(C)C	3722.5	Standard polar	33892256
2,5-Diamino-4,5-diketopyrimidine,4TMS,isomer #7	C[Si](C)(C)NC1N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C(=O)C1=O	1912.4	Semi standard non polar	33892256
2,5-Diamino-4,5-diketopyrimidine,4TMS,isomer #7	C[Si](C)(C)NC1N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C(=O)C1=O	1914.2	Standard non polar	33892256
2,5-Diamino-4,5-diketopyrimidine,4TMS,isomer #7	C[Si](C)(C)NC1N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C(=O)C1=O	2968.7	Standard polar	33892256
2,5-Diamino-4,5-diketopyrimidine,4TMS,isomer #8	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)C(=O)C(=O)N1[Si](C)(C)C	1938.5	Semi standard non polar	33892256
2,5-Diamino-4,5-diketopyrimidine,4TMS,isomer #8	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)C(=O)C(=O)N1[Si](C)(C)C	2035.1	Standard non polar	33892256
2,5-Diamino-4,5-diketopyrimidine,4TMS,isomer #8	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)C(=O)C(=O)N1[Si](C)(C)C	3188.9	Standard polar	33892256
2,5-Diamino-4,5-diketopyrimidine,5TMS,isomer #1	C[Si](C)(C)OC1=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C1=O	2028.2	Semi standard non polar	33892256
2,5-Diamino-4,5-diketopyrimidine,5TMS,isomer #1	C[Si](C)(C)OC1=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C1=O	2088.2	Standard non polar	33892256
2,5-Diamino-4,5-diketopyrimidine,5TMS,isomer #1	C[Si](C)(C)OC1=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C1=O	2131.2	Standard polar	33892256
2,5-Diamino-4,5-diketopyrimidine,5TMS,isomer #2	C[Si](C)(C)NC1=C(O[Si](C)(C)C)C(=O)N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=N1	2067.9	Semi standard non polar	33892256
2,5-Diamino-4,5-diketopyrimidine,5TMS,isomer #2	C[Si](C)(C)NC1=C(O[Si](C)(C)C)C(=O)N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=N1	2101.8	Standard non polar	33892256
2,5-Diamino-4,5-diketopyrimidine,5TMS,isomer #2	C[Si](C)(C)NC1=C(O[Si](C)(C)C)C(=O)N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=N1	2182.2	Standard polar	33892256
2,5-Diamino-4,5-diketopyrimidine,5TMS,isomer #3	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C(O[Si](C)(C)C)C(=O)N1[Si](C)(C)C	2063.4	Semi standard non polar	33892256
2,5-Diamino-4,5-diketopyrimidine,5TMS,isomer #3	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C(O[Si](C)(C)C)C(=O)N1[Si](C)(C)C	2072.3	Standard non polar	33892256
2,5-Diamino-4,5-diketopyrimidine,5TMS,isomer #3	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C(O[Si](C)(C)C)C(=O)N1[Si](C)(C)C	2235.0	Standard polar	33892256
2,5-Diamino-4,5-diketopyrimidine,5TMS,isomer #4	C[Si](C)(C)N1C(=O)C(=O)C(N([Si](C)(C)C)[Si](C)(C)C)N=C1N([Si](C)(C)C)[Si](C)(C)C	2032.9	Semi standard non polar	33892256
2,5-Diamino-4,5-diketopyrimidine,5TMS,isomer #4	C[Si](C)(C)N1C(=O)C(=O)C(N([Si](C)(C)C)[Si](C)(C)C)N=C1N([Si](C)(C)C)[Si](C)(C)C	2068.5	Standard non polar	33892256
2,5-Diamino-4,5-diketopyrimidine,5TMS,isomer #4	C[Si](C)(C)N1C(=O)C(=O)C(N([Si](C)(C)C)[Si](C)(C)C)N=C1N([Si](C)(C)C)[Si](C)(C)C	2771.7	Standard polar	33892256
2,5-Diamino-4,5-diketopyrimidine,6TMS,isomer #1	C[Si](C)(C)OC1=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C1=O	2161.6	Semi standard non polar	33892256
2,5-Diamino-4,5-diketopyrimidine,6TMS,isomer #1	C[Si](C)(C)OC1=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C1=O	2203.2	Standard non polar	33892256
2,5-Diamino-4,5-diketopyrimidine,6TMS,isomer #1	C[Si](C)(C)OC1=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C1=O	2060.3	Standard polar	33892256
2,5-Diamino-4,5-diketopyrimidine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=C(N)N=C(N)[NH]C1=O	2003.4	Semi standard non polar	33892256
2,5-Diamino-4,5-diketopyrimidine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=C(N)N=C(N)[NH]C1=O	1980.4	Standard non polar	33892256
2,5-Diamino-4,5-diketopyrimidine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=C(N)N=C(N)[NH]C1=O	3066.7	Standard polar	33892256
2,5-Diamino-4,5-diketopyrimidine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1N=C(N)NC(=O)C1=O	2096.1	Semi standard non polar	33892256
2,5-Diamino-4,5-diketopyrimidine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1N=C(N)NC(=O)C1=O	2086.6	Standard non polar	33892256
2,5-Diamino-4,5-diketopyrimidine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1N=C(N)NC(=O)C1=O	3950.1	Standard polar	33892256
2,5-Diamino-4,5-diketopyrimidine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=NC(N)C(=O)C(=O)N1	2126.8	Semi standard non polar	33892256
2,5-Diamino-4,5-diketopyrimidine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=NC(N)C(=O)C(=O)N1	2008.6	Standard non polar	33892256
2,5-Diamino-4,5-diketopyrimidine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=NC(N)C(=O)C(=O)N1	3860.9	Standard polar	33892256
2,5-Diamino-4,5-diketopyrimidine,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N1C(=O)C(=O)C(N)N=C1N	2000.8	Semi standard non polar	33892256
2,5-Diamino-4,5-diketopyrimidine,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N1C(=O)C(=O)C(N)N=C1N	1828.8	Standard non polar	33892256
2,5-Diamino-4,5-diketopyrimidine,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N1C(=O)C(=O)C(N)N=C1N	3529.7	Standard polar	33892256
2,5-Diamino-4,5-diketopyrimidine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=C(O[Si](C)(C)C(C)(C)C)C(=O)[NH]C(N)=N1	2276.3	Semi standard non polar	33892256
2,5-Diamino-4,5-diketopyrimidine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=C(O[Si](C)(C)C(C)(C)C)C(=O)[NH]C(N)=N1	2287.5	Standard non polar	33892256
2,5-Diamino-4,5-diketopyrimidine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=C(O[Si](C)(C)C(C)(C)C)C(=O)[NH]C(N)=N1	2735.1	Standard polar	33892256
2,5-Diamino-4,5-diketopyrimidine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC(N)=C(O[Si](C)(C)C(C)(C)C)C(=O)[NH]1	2296.5	Semi standard non polar	33892256
2,5-Diamino-4,5-diketopyrimidine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC(N)=C(O[Si](C)(C)C(C)(C)C)C(=O)[NH]1	2276.1	Standard non polar	33892256
2,5-Diamino-4,5-diketopyrimidine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC(N)=C(O[Si](C)(C)C(C)(C)C)C(=O)[NH]1	2803.1	Standard polar	33892256
2,5-Diamino-4,5-diketopyrimidine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=C(N)N=C(N)N([Si](C)(C)C(C)(C)C)C1=O	2303.0	Semi standard non polar	33892256
2,5-Diamino-4,5-diketopyrimidine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=C(N)N=C(N)N([Si](C)(C)C(C)(C)C)C1=O	2268.8	Standard non polar	33892256
2,5-Diamino-4,5-diketopyrimidine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=C(N)N=C(N)N([Si](C)(C)C(C)(C)C)C1=O	2916.5	Standard polar	33892256
2,5-Diamino-4,5-diketopyrimidine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC(N[Si](C)(C)C(C)(C)C)C(=O)C(=O)N1	2368.1	Semi standard non polar	33892256
2,5-Diamino-4,5-diketopyrimidine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC(N[Si](C)(C)C(C)(C)C)C(=O)C(=O)N1	2435.6	Standard non polar	33892256
2,5-Diamino-4,5-diketopyrimidine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC(N[Si](C)(C)C(C)(C)C)C(=O)C(=O)N1	4165.5	Standard polar	33892256
2,5-Diamino-4,5-diketopyrimidine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C1N=C(N)NC(=O)C1=O)[Si](C)(C)C(C)(C)C	2356.2	Semi standard non polar	33892256
2,5-Diamino-4,5-diketopyrimidine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C1N=C(N)NC(=O)C1=O)[Si](C)(C)C(C)(C)C	2436.0	Standard non polar	33892256
2,5-Diamino-4,5-diketopyrimidine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C1N=C(N)NC(=O)C1=O)[Si](C)(C)C(C)(C)C	4036.1	Standard polar	33892256
2,5-Diamino-4,5-diketopyrimidine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC1N=C(N)N([Si](C)(C)C(C)(C)C)C(=O)C1=O	2202.2	Semi standard non polar	33892256
2,5-Diamino-4,5-diketopyrimidine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC1N=C(N)N([Si](C)(C)C(C)(C)C)C(=O)C1=O	2194.6	Standard non polar	33892256
2,5-Diamino-4,5-diketopyrimidine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC1N=C(N)N([Si](C)(C)C(C)(C)C)C(=O)C1=O	3491.1	Standard polar	33892256
2,5-Diamino-4,5-diketopyrimidine,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(C1=NC(N)C(=O)C(=O)N1)[Si](C)(C)C(C)(C)C	2362.4	Semi standard non polar	33892256
2,5-Diamino-4,5-diketopyrimidine,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(C1=NC(N)C(=O)C(=O)N1)[Si](C)(C)C(C)(C)C	2287.8	Standard non polar	33892256
2,5-Diamino-4,5-diketopyrimidine,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(C1=NC(N)C(=O)C(=O)N1)[Si](C)(C)C(C)(C)C	3724.6	Standard polar	33892256
2,5-Diamino-4,5-diketopyrimidine,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC1=NC(N)C(=O)C(=O)N1[Si](C)(C)C(C)(C)C	2317.4	Semi standard non polar	33892256
2,5-Diamino-4,5-diketopyrimidine,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC1=NC(N)C(=O)C(=O)N1[Si](C)(C)C(C)(C)C	2199.9	Standard non polar	33892256
2,5-Diamino-4,5-diketopyrimidine,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC1=NC(N)C(=O)C(=O)N1[Si](C)(C)C(C)(C)C	3351.5	Standard polar	33892256
2,5-Diamino-4,5-diketopyrimidine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC(N[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(=O)[NH]1	2484.8	Semi standard non polar	33892256
2,5-Diamino-4,5-diketopyrimidine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC(N[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(=O)[NH]1	2540.3	Standard non polar	33892256
2,5-Diamino-4,5-diketopyrimidine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC(N[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(=O)[NH]1	2793.5	Standard polar	33892256
2,5-Diamino-4,5-diketopyrimidine,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N1C(=O)C(=O)C(N)N=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2509.1	Semi standard non polar	33892256
2,5-Diamino-4,5-diketopyrimidine,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N1C(=O)C(=O)C(N)N=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2381.4	Standard non polar	33892256
2,5-Diamino-4,5-diketopyrimidine,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N1C(=O)C(=O)C(N)N=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3119.2	Standard polar	33892256
2,5-Diamino-4,5-diketopyrimidine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(N)[NH]C1=O	2436.7	Semi standard non polar	33892256
2,5-Diamino-4,5-diketopyrimidine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(N)[NH]C1=O	2595.0	Standard non polar	33892256
2,5-Diamino-4,5-diketopyrimidine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(N)[NH]C1=O	2699.4	Standard polar	33892256
2,5-Diamino-4,5-diketopyrimidine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=C(O[Si](C)(C)C(C)(C)C)C(=O)N([Si](C)(C)C(C)(C)C)C(N)=N1	2522.8	Semi standard non polar	33892256
2,5-Diamino-4,5-diketopyrimidine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=C(O[Si](C)(C)C(C)(C)C)C(=O)N([Si](C)(C)C(C)(C)C)C(N)=N1	2520.8	Standard non polar	33892256
2,5-Diamino-4,5-diketopyrimidine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=C(O[Si](C)(C)C(C)(C)C)C(=O)N([Si](C)(C)C(C)(C)C)C(N)=N1	2778.2	Standard polar	33892256
2,5-Diamino-4,5-diketopyrimidine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=C(N)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]C1=O	2461.1	Semi standard non polar	33892256
2,5-Diamino-4,5-diketopyrimidine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=C(N)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]C1=O	2606.5	Standard non polar	33892256
2,5-Diamino-4,5-diketopyrimidine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=C(N)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]C1=O	2700.2	Standard polar	33892256
2,5-Diamino-4,5-diketopyrimidine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC1=NC(N)=C(O[Si](C)(C)C(C)(C)C)C(=O)N1[Si](C)(C)C(C)(C)C	2537.3	Semi standard non polar	33892256
2,5-Diamino-4,5-diketopyrimidine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC1=NC(N)=C(O[Si](C)(C)C(C)(C)C)C(=O)N1[Si](C)(C)C(C)(C)C	2574.3	Standard non polar	33892256
2,5-Diamino-4,5-diketopyrimidine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC1=NC(N)=C(O[Si](C)(C)C(C)(C)C)C(=O)N1[Si](C)(C)C(C)(C)C	2726.1	Standard polar	33892256
2,5-Diamino-4,5-diketopyrimidine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC1N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC(=O)C1=O	2558.5	Semi standard non polar	33892256
2,5-Diamino-4,5-diketopyrimidine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC1N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC(=O)C1=O	2585.7	Standard non polar	33892256
2,5-Diamino-4,5-diketopyrimidine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC1N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC(=O)C1=O	3848.1	Standard polar	33892256
2,5-Diamino-4,5-diketopyrimidine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)C(=O)N1	2653.3	Semi standard non polar	33892256
2,5-Diamino-4,5-diketopyrimidine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)C(=O)N1	2751.0	Standard non polar	33892256
2,5-Diamino-4,5-diketopyrimidine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)C(=O)N1	3992.1	Standard polar	33892256
2,5-Diamino-4,5-diketopyrimidine,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC1=NC(N[Si](C)(C)C(C)(C)C)C(=O)C(=O)N1[Si](C)(C)C(C)(C)C	2525.5	Semi standard non polar	33892256
2,5-Diamino-4,5-diketopyrimidine,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC1=NC(N[Si](C)(C)C(C)(C)C)C(=O)C(=O)N1[Si](C)(C)C(C)(C)C	2492.9	Standard non polar	33892256
2,5-Diamino-4,5-diketopyrimidine,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC1=NC(N[Si](C)(C)C(C)(C)C)C(=O)C(=O)N1[Si](C)(C)C(C)(C)C	3356.7	Standard polar	33892256
2,5-Diamino-4,5-diketopyrimidine,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N1C(=O)C(=O)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C1N	2539.6	Semi standard non polar	33892256
2,5-Diamino-4,5-diketopyrimidine,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N1C(=O)C(=O)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C1N	2508.9	Standard non polar	33892256
2,5-Diamino-4,5-diketopyrimidine,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N1C(=O)C(=O)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C1N	3464.6	Standard polar	33892256
2,5-Diamino-4,5-diketopyrimidine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=C(O[Si](C)(C)C(C)(C)C)C(=O)[NH]C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1	2679.9	Semi standard non polar	33892256
2,5-Diamino-4,5-diketopyrimidine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=C(O[Si](C)(C)C(C)(C)C)C(=O)[NH]C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1	2787.6	Standard non polar	33892256
2,5-Diamino-4,5-diketopyrimidine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=C(O[Si](C)(C)C(C)(C)C)C(=O)[NH]C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1	2669.9	Standard polar	33892256
2,5-Diamino-4,5-diketopyrimidine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(=O)[NH]1	2690.4	Semi standard non polar	33892256
2,5-Diamino-4,5-diketopyrimidine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(=O)[NH]1	2781.6	Standard non polar	33892256
2,5-Diamino-4,5-diketopyrimidine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(=O)[NH]1	2734.6	Standard polar	33892256
2,5-Diamino-4,5-diketopyrimidine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=C(O[Si](C)(C)C(C)(C)C)C(=O)N([Si](C)(C)C(C)(C)C)C(N[Si](C)(C)C(C)(C)C)=N1	2777.7	Semi standard non polar	33892256
2,5-Diamino-4,5-diketopyrimidine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=C(O[Si](C)(C)C(C)(C)C)C(=O)N([Si](C)(C)C(C)(C)C)C(N[Si](C)(C)C(C)(C)C)=N1	2737.9	Standard non polar	33892256
2,5-Diamino-4,5-diketopyrimidine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=C(O[Si](C)(C)C(C)(C)C)C(=O)N([Si](C)(C)C(C)(C)C)C(N[Si](C)(C)C(C)(C)C)=N1	2718.4	Standard polar	33892256
2,5-Diamino-4,5-diketopyrimidine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(N)N([Si](C)(C)C(C)(C)C)C1=O	2742.3	Semi standard non polar	33892256
2,5-Diamino-4,5-diketopyrimidine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(N)N([Si](C)(C)C(C)(C)C)C1=O	2777.6	Standard non polar	33892256
2,5-Diamino-4,5-diketopyrimidine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(N)N([Si](C)(C)C(C)(C)C)C1=O	2826.0	Standard polar	33892256
2,5-Diamino-4,5-diketopyrimidine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=C(N)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1=O	2790.5	Semi standard non polar	33892256
2,5-Diamino-4,5-diketopyrimidine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=C(N)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1=O	2845.2	Standard non polar	33892256
2,5-Diamino-4,5-diketopyrimidine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=C(N)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1=O	2748.8	Standard polar	33892256
2,5-Diamino-4,5-diketopyrimidine,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N(C1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)C(=O)N1)[Si](C)(C)C(C)(C)C	2818.4	Semi standard non polar	33892256
2,5-Diamino-4,5-diketopyrimidine,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N(C1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)C(=O)N1)[Si](C)(C)C(C)(C)C	2853.6	Standard non polar	33892256
2,5-Diamino-4,5-diketopyrimidine,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N(C1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)C(=O)N1)[Si](C)(C)C(C)(C)C	3696.2	Standard polar	33892256
2,5-Diamino-4,5-diketopyrimidine,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C(=O)C1=O	2695.7	Semi standard non polar	33892256
2,5-Diamino-4,5-diketopyrimidine,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C(=O)C1=O	2646.0	Standard non polar	33892256
2,5-Diamino-4,5-diketopyrimidine,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C(=O)C1=O	3036.8	Standard polar	33892256
2,5-Diamino-4,5-diketopyrimidine,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)C(=O)N1[Si](C)(C)C(C)(C)C	2782.9	Semi standard non polar	33892256
2,5-Diamino-4,5-diketopyrimidine,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)C(=O)N1[Si](C)(C)C(C)(C)C	2790.6	Standard non polar	33892256
2,5-Diamino-4,5-diketopyrimidine,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)C(=O)N1[Si](C)(C)C(C)(C)C	3211.6	Standard polar	33892256
2,5-Diamino-4,5-diketopyrimidine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]C1=O	2912.7	Semi standard non polar	33892256
2,5-Diamino-4,5-diketopyrimidine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]C1=O	3002.3	Standard non polar	33892256
2,5-Diamino-4,5-diketopyrimidine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]C1=O	2627.0	Standard polar	33892256
2,5-Diamino-4,5-diketopyrimidine,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=C(O[Si](C)(C)C(C)(C)C)C(=O)N([Si](C)(C)C(C)(C)C)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1	3005.0	Semi standard non polar	33892256
2,5-Diamino-4,5-diketopyrimidine,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=C(O[Si](C)(C)C(C)(C)C)C(=O)N([Si](C)(C)C(C)(C)C)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1	2973.0	Standard non polar	33892256
2,5-Diamino-4,5-diketopyrimidine,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=C(O[Si](C)(C)C(C)(C)C)C(=O)N([Si](C)(C)C(C)(C)C)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1	2689.2	Standard polar	33892256
2,5-Diamino-4,5-diketopyrimidine,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(=O)N1[Si](C)(C)C(C)(C)C	2964.3	Semi standard non polar	33892256
2,5-Diamino-4,5-diketopyrimidine,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(=O)N1[Si](C)(C)C(C)(C)C	2965.1	Standard non polar	33892256
2,5-Diamino-4,5-diketopyrimidine,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(=O)N1[Si](C)(C)C(C)(C)C	2711.8	Standard polar	33892256
2,5-Diamino-4,5-diketopyrimidine,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N1C(=O)C(=O)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3003.9	Semi standard non polar	33892256
2,5-Diamino-4,5-diketopyrimidine,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N1C(=O)C(=O)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2941.9	Standard non polar	33892256
2,5-Diamino-4,5-diketopyrimidine,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N1C(=O)C(=O)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2950.6	Standard polar	33892256
2,5-Diamino-4,5-diketopyrimidine,6TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1=O	3222.6	Semi standard non polar	33892256
2,5-Diamino-4,5-diketopyrimidine,6TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1=O	3212.9	Standard non polar	33892256
2,5-Diamino-4,5-diketopyrimidine,6TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1=O	2680.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2,5-Diamino-4,5-diketopyrimidine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9300000000-7f9de6037636f81f4a23	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,5-Diamino-4,5-diketopyrimidine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,5-Diamino-4,5-diketopyrimidine 10V, Positive-QTOF	splash10-0006-0900000000-b35fc5ff5eb5f1ffa70e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,5-Diamino-4,5-diketopyrimidine 20V, Positive-QTOF	splash10-0006-8900000000-6cf389415e0ec2ef5f9d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,5-Diamino-4,5-diketopyrimidine 40V, Positive-QTOF	splash10-0006-9000000000-eddf8e086db5b2aa7c2a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,5-Diamino-4,5-diketopyrimidine 10V, Negative-QTOF	splash10-0006-3900000000-0131c32aa48149563f23	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,5-Diamino-4,5-diketopyrimidine 20V, Negative-QTOF	splash10-0006-9000000000-d398ef4d1e177f82f8f8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,5-Diamino-4,5-diketopyrimidine 40V, Negative-QTOF	splash10-0006-9000000000-14f0483ef93637768198	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

82716

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

91606

PDB ID

Not Available

ChEBI ID

Not Available

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 2,5-Diamino-4,5-diketopyrimidine (HMDB0251499)

MOL for HMDB0251499 (2,5-Diamino-4,5-diketopyrimidine)

3D MOL for HMDB0251499 (2,5-Diamino-4,5-diketopyrimidine)

3D SDF for HMDB0251499 (2,5-Diamino-4,5-diketopyrimidine)

3D-SDF for HMDB0251499 (2,5-Diamino-4,5-diketopyrimidine)

PDB for HMDB0251499 (2,5-Diamino-4,5-diketopyrimidine)

3D PDB for HMDB0251499 (2,5-Diamino-4,5-diketopyrimidine)

SMILES for HMDB0251499 (2,5-Diamino-4,5-diketopyrimidine)

INCHI for HMDB0251499 (2,5-Diamino-4,5-diketopyrimidine)

Structure for HMDB0251499 (2,5-Diamino-4,5-diketopyrimidine)

3D Structure for HMDB0251499 (2,5-Diamino-4,5-diketopyrimidine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra