[2-amino-9-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxopurin-1-yl] (2S)-2-amino-3-(4-hydroxyphenyl)propanoate

C19H22N6O7 — CID 69240257

IUPAC[2-amino-9-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxopurin-1-yl] (2S)-2-amino-3-(4-hydroxyphenyl)propanoate
SMILESNc1nc2c(ncn2[C@H]2CC(O)[C@@H](CO)O2)c(=O)n1OC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIInChI=1S/C19H22N6O7/c20-11(5-9-1-3-10(27)4-2-9)18(30)32-25-17(29)15-16(23-19(25)21)24(8-22-15)14-6-12(28)13(7-26)31-14/h1-4,8,11-14,26-28H,5-7,20H2,(H2,21,23)/t11-,12?,13+,14+/m0/s1
InChIKeyVLFIHRSWYOTTCN-JLSHEFACSA-N
MW446.42 g/mol
LogP-1.95
Rot. Bonds6

About [2-amino-9-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxopurin-1-yl] (2S)-2-amino-3-(4-hydroxyphenyl)propanoate

[2-amino-9-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxopurin-1-yl] (2S)-2-amino-3-(4-hydroxyphenyl)propanoate (PubChem CID 69240257) has the molecular formula C19H22N6O7 and a molecular weight of 446.42 g/mol. Its IUPAC name is [2-amino-9-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxopurin-1-yl] (2S)-2-amino-3-(4-hydroxyphenyl)propanoate.

Molecular Properties

Compound Name[2-amino-9-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxopurin-1-yl] (2S)-2-amino-3-(4-hydroxyphenyl)propanoate
PubChem CID69240257
Molecular FormulaC19H22N6O7
Molecular Weight446.42 g/mol
Exact Mass446.15
IUPAC Name[2-amino-9-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxopurin-1-yl] (2S)-2-amino-3-(4-hydroxyphenyl)propanoate
SMILESNc1nc2c(ncn2[C@H]2CC(O)[C@@H](CO)O2)c(=O)n1OC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIInChI=1S/C19H22N6O7/c20-11(5-9-1-3-10(27)4-2-9)18(30)32-25-17(29)15-16(23-19(25)21)24(8-22-15)14-6-12(28)13(7-26)31-14/h1-4,8,11-14,26-28H,5-7,20H2,(H2,21,23)/t11-,12?,13+,14+/m0/s1
InChIKeyVLFIHRSWYOTTCN-JLSHEFACSA-N
XLogP-1.95
TPSA200.97 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.42
LogP ≤ 5-1.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Analyze [2-amino-9-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxopurin-1-yl] (2S)-2-amino-3-(4-hydroxyphenyl)propanoate 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,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-methylpurin-6-one
CID 118885108
2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-propan-2-ylpurin-6-one
CID 68772844
2-amino-1-[(2S)-3-(3,4-dimethoxyphenyl)-2-hydroxypropyl]-9-[(2S,4S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-one
CID 162818088
(2S,3R)-5-(2-amino-6-chloropurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 154723265
5-(6-amino-2-hydrazinylpurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 154718024
(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)(313C)oxolan-3-ol;hydrate
CID 165412978
(2S,3R)-5-(2-amino-6-methoxypurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 154710689
(2S,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 7059421
(2S,3R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 125344325
2-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-phosphorosooxypurin-6-one
CID 57095844
(2R,5R)-5-(6-amino-2-iodopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 57002489
(2R,3S,5R)-5-(4-aminoimidazo[4,5-d]triazin-7-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 10933976

Frequently Asked Questions

What is the IUPAC name of [2-amino-9-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxopurin-1-yl] (2S)-2-amino-3-(4-hydroxyphenyl)propanoate?
The IUPAC name of [2-amino-9-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxopurin-1-yl] (2S)-2-amino-3-(4-hydroxyphenyl)propanoate (CID 69240257) is [2-amino-9-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxopurin-1-yl] (2S)-2-amino-3-(4-hydroxyphenyl)propanoate.
What is the SMILES notation for [2-amino-9-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxopurin-1-yl] (2S)-2-amino-3-(4-hydroxyphenyl)propanoate?
The canonical SMILES for [2-amino-9-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxopurin-1-yl] (2S)-2-amino-3-(4-hydroxyphenyl)propanoate is Nc1nc2c(ncn2[C@H]2CC(O)[C@@H](CO)O2)c(=O)n1OC(=O)[C@@H](N)Cc1ccc(O)cc1.
What is the InChIKey of [2-amino-9-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxopurin-1-yl] (2S)-2-amino-3-(4-hydroxyphenyl)propanoate?
The InChIKey is VLFIHRSWYOTTCN-JLSHEFACSA-N. The full InChI is InChI=1S/C19H22N6O7/c20-11(5-9-1-3-10(27)4-2-9)18(30)32-25-17(29)15-16(23-19(25)21)24(8-22-15)14-6-12(28)13(7-26)31-14/h1-4,8,11-14,26-28H,5-7,20H2,(H2,21,23)/t11-,12?,13+,14+/m0/s1.
What are the key properties of [2-amino-9-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxopurin-1-yl] (2S)-2-amino-3-(4-hydroxyphenyl)propanoate?
[2-amino-9-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxopurin-1-yl] (2S)-2-amino-3-(4-hydroxyphenyl)propanoate has a molecular weight of 446.42 g/mol, XLogP of -1.95, 6 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-9-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxopurin-1-yl] (2S)-2-amino-3-(4-hydroxyphenyl)propanoate is sourced from PubChem (CID 69240257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).