Basic information
- CAS
83953-67-7- Standard SMILES
COc1cc2c(c3oc(=O)c4c(c13)CCC4=O)C1C(O2)OC(N(C=O)C2C(=O)NC(N)=NC2N)C1O- InChIKey
FHOGQUJXZQHYJR-UHFFFAOYSA-N- Molecular formula
- C22H21N5O9
- Average molar mass
- 499.4 g/mol
- Monoisotopic mass
- 499.13392726
Overview
used to modify DNA
Names & identifiers
- Preferred name
- 2,3-Dihydro-2,3-(N(5)-formyl-2',5',6'-triamino-4-oxo-N(5)-pyrimidyl)-3-hydroxyaflatoxin B(1)
- IUPAC
- N-(2,4-diamino-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl)-N-(4-hydroxy-11-methoxy-16,18-dioxo-6,8,19-trioxapentacyclo[10.7.0.02,9.03,7.013,17]nonadeca-1,9,11,13(17)-tetraen-5-yl)formamide
- English name
- 2,3-dihydro-2,3-(N(5)-formyl-2',5',6'-triamino-4-oxo-N(5)-pyrimidyl)-3-hydroxyaflatoxin B(1)
- Molecular formula
- C22H21N5O9
- Molecular weight
- 499.43024
Names & synonyms
Afb1-fapyr83953-67-72,3-Dihydro-2,3-(N(5)-formyl-2',5',6'-triamino-4-oxo-N(5)-pyrimidyl)-3-hydroxyaflatoxin B(1)Formamide, N-(2,4-diamino-1,4,5,6-tetrahydro-6-oxo-5-pyrimidinyl)-N-(1,2,3,6a,8,9,9a,11-octahydro-9-hydroxy-4-methoxy-1,11-dioxocyclopenta(c)furo(3',2':4,5)furo(2,3-h)(1)benzopyran-8-yl)-RefChem:81677DTXSID401004170N-(2,4-diamino-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl)-N-(4-hydroxy-11-methoxy-16,18-dioxo-6,8,19-trioxapentacyclo[10.7.0.02,9.03,7.013,17]nonadeca-1,9,11,13(17)-tetraen-5-yl)formamideN-(6-Amino-4-hydroxy-2-imino-1,2,5,6-tetrahydropyrimidin-5-yl)-N-(9-hydroxy-4-methoxy-1,11-dioxo-1,2,3,6a,8,9,9a,11-octahydrocyclopenta[c]furo[3',2':4,5]furo[2,3-h][1]benzopyran-8-yl)formamide
Database identifiers
- CAS
83953-67-7- PubChem CID
- 174352
- DTXSID
DTXSID401004170
Properties
Computed structural properties
- XLogP
- -2.5
- Topological polar surface area
- 205 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 11
- Rotatable bonds
- 3
- Heavy atoms
- 36
- Formal charge
- 0
- Complexity
- 1,090
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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