Record Information |
---|
Version | 5.0 |
---|
Status | Detected but not Quantified |
---|
Creation Date | 2021-09-11 20:49:21 UTC |
---|
Update Date | 2021-09-26 23:16:12 UTC |
---|
HMDB ID | HMDB0258951 |
---|
Secondary Accession Numbers | None |
---|
Metabolite Identification |
---|
Common Name | N-[(2Z)-2-Methoxyiminopropyl]-7H-purin-6-amine |
---|
Description | N-[(2Z)-2-Methoxyiminopropyl]-7H-purin-6-amine belongs to the class of organic compounds known as 6-alkylaminopurines. 6-alkylaminopurines are compounds that contain an alkylamine group attached at the 6-position of a purine. Purine is a bicyclic aromatic compound made up of a pyrimidine ring fused to an imidazole ring. Based on a literature review very few articles have been published on N-[(2Z)-2-Methoxyiminopropyl]-7H-purin-6-amine. This compound has been identified in human blood as reported by (PMID: 31557052 ). N-[(2z)-2-methoxyiminopropyl]-7h-purin-6-amine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N-[(2Z)-2-Methoxyiminopropyl]-7H-purin-6-amine 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 | CON=C(C)CNC1=NC=NC2=C1NC=N2 InChI=1S/C9H12N6O/c1-6(15-16-2)3-10-8-7-9(12-4-11-7)14-5-13-8/h4-5H,3H2,1-2H3,(H2,10,11,12,13,14) |
---|
Synonyms | Not Available |
---|
Chemical Formula | C9H12N6O |
---|
Average Molecular Weight | 220.236 |
---|
Monoisotopic Molecular Weight | 220.10725903 |
---|
IUPAC Name | N-[2-(methoxyimino)propyl]-7H-purin-6-amine |
---|
Traditional Name | N-[2-(methoxyimino)propyl]-7H-purin-6-amine |
---|
CAS Registry Number | Not Available |
---|
SMILES | CON=C(C)CNC1=NC=NC2=C1NC=N2 |
---|
InChI Identifier | InChI=1S/C9H12N6O/c1-6(15-16-2)3-10-8-7-9(12-4-11-7)14-5-13-8/h4-5H,3H2,1-2H3,(H2,10,11,12,13,14) |
---|
InChI Key | KWKJDWTYFHVXDB-UHFFFAOYSA-N |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as 6-alkylaminopurines. 6-Alkylaminopurines are compounds that contain an alkylamine group attached at the 6-position of a purine. Purine is a bicyclic aromatic compound made up of a pyrimidine ring fused to an imidazole ring. |
---|
Kingdom | Organic compounds |
---|
Super Class | Organoheterocyclic compounds |
---|
Class | Imidazopyrimidines |
---|
Sub Class | Purines and purine derivatives |
---|
Direct Parent | 6-alkylaminopurines |
---|
Alternative Parents | |
---|
Substituents | - 6-alkylaminopurine
- Secondary aliphatic/aromatic amine
- Aminopyrimidine
- Imidolactam
- Pyrimidine
- Heteroaromatic compound
- Imidazole
- Azole
- Oxime ether
- Azacycle
- Secondary amine
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Amine
- Aromatic heteropolycyclic compound
|
---|
Molecular Framework | Aromatic heteropolycyclic compounds |
---|
External Descriptors | Not Available |
---|
Ontology |
---|
Physiological effect | Not Available |
---|
Disposition | |
---|
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 | | Show more...
---|
Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
---|
N-[(2Z)-2-Methoxyiminopropyl]-7H-purin-6-amine,1TMS,isomer #1 | CON=C(C)CN(C1=NC=NC2=C1[NH]C=N2)[Si](C)(C)C | 2147.3 | Semi standard non polar | 33892256 | N-[(2Z)-2-Methoxyiminopropyl]-7H-purin-6-amine,1TMS,isomer #1 | CON=C(C)CN(C1=NC=NC2=C1[NH]C=N2)[Si](C)(C)C | 2064.0 | Standard non polar | 33892256 | N-[(2Z)-2-Methoxyiminopropyl]-7H-purin-6-amine,1TMS,isomer #1 | CON=C(C)CN(C1=NC=NC2=C1[NH]C=N2)[Si](C)(C)C | 3499.3 | Standard polar | 33892256 | N-[(2Z)-2-Methoxyiminopropyl]-7H-purin-6-amine,1TMS,isomer #2 | CON=C(C)CNC1=NC=NC2=C1N([Si](C)(C)C)C=N2 | 2245.0 | Semi standard non polar | 33892256 | N-[(2Z)-2-Methoxyiminopropyl]-7H-purin-6-amine,1TMS,isomer #2 | CON=C(C)CNC1=NC=NC2=C1N([Si](C)(C)C)C=N2 | 2003.2 | Standard non polar | 33892256 | N-[(2Z)-2-Methoxyiminopropyl]-7H-purin-6-amine,1TMS,isomer #2 | CON=C(C)CNC1=NC=NC2=C1N([Si](C)(C)C)C=N2 | 3645.1 | Standard polar | 33892256 | N-[(2Z)-2-Methoxyiminopropyl]-7H-purin-6-amine,2TMS,isomer #1 | CON=C(C)CN(C1=NC=NC2=C1N([Si](C)(C)C)C=N2)[Si](C)(C)C | 2203.5 | Semi standard non polar | 33892256 | N-[(2Z)-2-Methoxyiminopropyl]-7H-purin-6-amine,2TMS,isomer #1 | CON=C(C)CN(C1=NC=NC2=C1N([Si](C)(C)C)C=N2)[Si](C)(C)C | 2032.6 | Standard non polar | 33892256 | N-[(2Z)-2-Methoxyiminopropyl]-7H-purin-6-amine,2TMS,isomer #1 | CON=C(C)CN(C1=NC=NC2=C1N([Si](C)(C)C)C=N2)[Si](C)(C)C | 3089.5 | Standard polar | 33892256 | N-[(2Z)-2-Methoxyiminopropyl]-7H-purin-6-amine,1TBDMS,isomer #1 | CON=C(C)CN(C1=NC=NC2=C1[NH]C=N2)[Si](C)(C)C(C)(C)C | 2347.0 | Semi standard non polar | 33892256 | N-[(2Z)-2-Methoxyiminopropyl]-7H-purin-6-amine,1TBDMS,isomer #1 | CON=C(C)CN(C1=NC=NC2=C1[NH]C=N2)[Si](C)(C)C(C)(C)C | 2270.3 | Standard non polar | 33892256 | N-[(2Z)-2-Methoxyiminopropyl]-7H-purin-6-amine,1TBDMS,isomer #1 | CON=C(C)CN(C1=NC=NC2=C1[NH]C=N2)[Si](C)(C)C(C)(C)C | 3525.7 | Standard polar | 33892256 | N-[(2Z)-2-Methoxyiminopropyl]-7H-purin-6-amine,1TBDMS,isomer #2 | CON=C(C)CNC1=NC=NC2=C1N([Si](C)(C)C(C)(C)C)C=N2 | 2433.8 | Semi standard non polar | 33892256 | N-[(2Z)-2-Methoxyiminopropyl]-7H-purin-6-amine,1TBDMS,isomer #2 | CON=C(C)CNC1=NC=NC2=C1N([Si](C)(C)C(C)(C)C)C=N2 | 2178.5 | Standard non polar | 33892256 | N-[(2Z)-2-Methoxyiminopropyl]-7H-purin-6-amine,1TBDMS,isomer #2 | CON=C(C)CNC1=NC=NC2=C1N([Si](C)(C)C(C)(C)C)C=N2 | 3669.8 | Standard polar | 33892256 | N-[(2Z)-2-Methoxyiminopropyl]-7H-purin-6-amine,2TBDMS,isomer #1 | CON=C(C)CN(C1=NC=NC2=C1N([Si](C)(C)C(C)(C)C)C=N2)[Si](C)(C)C(C)(C)C | 2569.4 | Semi standard non polar | 33892256 | N-[(2Z)-2-Methoxyiminopropyl]-7H-purin-6-amine,2TBDMS,isomer #1 | CON=C(C)CN(C1=NC=NC2=C1N([Si](C)(C)C(C)(C)C)C=N2)[Si](C)(C)C(C)(C)C | 2408.2 | Standard non polar | 33892256 | N-[(2Z)-2-Methoxyiminopropyl]-7H-purin-6-amine,2TBDMS,isomer #1 | CON=C(C)CN(C1=NC=NC2=C1N([Si](C)(C)C(C)(C)C)C=N2)[Si](C)(C)C(C)(C)C | 3152.3 | Standard polar | 33892256 |
| Show more...
---|