2-amino-7-(2-chloroethyl)-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,8-dihydropurin-6-one

C12H18ClN5O4 — CID 137193180

IUPAC2-amino-7-(2-chloroethyl)-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,8-dihydropurin-6-one
SMILESNc1nc2c(c(=O)[nH]1)N(CCCl)CN2[C@H]1C[C@H](O)[C@@H](CO)O1
InChIInChI=1S/C12H18ClN5O4/c13-1-2-17-5-18(8-3-6(20)7(4-19)22-8)10-9(17)11(21)16-12(14)15-10/h6-8,19-20H,1-5H2,(H3,14,15,16,21)/t6-,7+,8+/m0/s1
InChIKeyCAXIEPMLXBZDND-XLPZGREQSA-N
MW331.76 g/mol
LogP-1.36
Rot. Bonds4

About 2-amino-7-(2-chloroethyl)-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,8-dihydropurin-6-one

2-amino-7-(2-chloroethyl)-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,8-dihydropurin-6-one (PubChem CID 137193180) has the molecular formula C12H18ClN5O4 and a molecular weight of 331.76 g/mol. Its IUPAC name is 2-amino-7-(2-chloroethyl)-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,8-dihydropurin-6-one.

Molecular Properties

Compound Name2-amino-7-(2-chloroethyl)-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,8-dihydropurin-6-one
PubChem CID137193180
Molecular FormulaC12H18ClN5O4
Molecular Weight331.76 g/mol
Exact Mass331.10
IUPAC Name2-amino-7-(2-chloroethyl)-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,8-dihydropurin-6-one
SMILESNc1nc2c(c(=O)[nH]1)N(CCCl)CN2[C@H]1C[C@H](O)[C@@H](CO)O1
InChIInChI=1S/C12H18ClN5O4/c13-1-2-17-5-18(8-3-6(20)7(4-19)22-8)10-9(17)11(21)16-12(14)15-10/h6-8,19-20H,1-5H2,(H3,14,15,16,21)/t6-,7+,8+/m0/s1
InChIKeyCAXIEPMLXBZDND-XLPZGREQSA-N
XLogP-1.36
TPSA127.94 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.76
LogP ≤ 5-1.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 2-amino-7-(2-chloroethyl)-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,8-dihydropurin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-[2-hydroxy-2-(oxiran-2-yl)ethyl]-1,8-dihydropurin-6-one
CID 136510754
2-amino-7-[(4-chlorophenyl)methyl]-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,8-dihydropurin-6-one
CID 176659739
2-amino-8-bromo-9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135441479
2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-1,8-dihydropurin-6-one
CID 135422750
2-(15N)azanyl-8-bromo-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135545390
2-amino-9-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,7-dihydropurine-6,8-dione
CID 135433642
2,8-diamino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 161116161
2-amino-9-[(2R,4R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,7-dihydropurine-6,8-dione
CID 163296296
2-(15N)azanyl-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,7-dihydropurine-6,8-dione
CID 139025682
6-amino-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-1,3,5-triazine-2,4-dione
CID 131865431
6-amino-3-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-1,3,5-triazine-2,4-dione
CID 71313544
5-amino-3-[(2R,4S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione
CID 147154349

Frequently Asked Questions

What is the IUPAC name of 2-amino-7-(2-chloroethyl)-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,8-dihydropurin-6-one?
The IUPAC name of 2-amino-7-(2-chloroethyl)-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,8-dihydropurin-6-one (CID 137193180) is 2-amino-7-(2-chloroethyl)-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,8-dihydropurin-6-one.
What is the SMILES notation for 2-amino-7-(2-chloroethyl)-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,8-dihydropurin-6-one?
The canonical SMILES for 2-amino-7-(2-chloroethyl)-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,8-dihydropurin-6-one is Nc1nc2c(c(=O)[nH]1)N(CCCl)CN2[C@H]1C[C@H](O)[C@@H](CO)O1.
What is the InChIKey of 2-amino-7-(2-chloroethyl)-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,8-dihydropurin-6-one?
The InChIKey is CAXIEPMLXBZDND-XLPZGREQSA-N. The full InChI is InChI=1S/C12H18ClN5O4/c13-1-2-17-5-18(8-3-6(20)7(4-19)22-8)10-9(17)11(21)16-12(14)15-10/h6-8,19-20H,1-5H2,(H3,14,15,16,21)/t6-,7+,8+/m0/s1.
What are the key properties of 2-amino-7-(2-chloroethyl)-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,8-dihydropurin-6-one?
2-amino-7-(2-chloroethyl)-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,8-dihydropurin-6-one has a molecular weight of 331.76 g/mol, XLogP of -1.36, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-7-(2-chloroethyl)-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,8-dihydropurin-6-one is sourced from PubChem (CID 137193180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).