2-amino-1-[(2S)-3-(3,4-dimethoxyphenyl)-2-hydroxypropyl]-9-[(2S,4S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-one

C21H27N5O7 — CID 162818088

IUPAC2-amino-1-[(2S)-3-(3,4-dimethoxyphenyl)-2-hydroxypropyl]-9-[(2S,4S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-one
SMILESCOc1ccc(C[C@H](O)Cn2c(N)nc3c(ncn3[C@@H]3C[C@H](O)[C@H](CO)O3)c2=O)cc1OC
InChIInChI=1S/C21H27N5O7/c1-31-14-4-3-11(6-15(14)32-2)5-12(28)8-25-20(30)18-19(24-21(25)22)26(10-23-18)17-7-13(29)16(9-27)33-17/h3-4,6,10,12-13,16-17,27-29H,5,7-9H2,1-2H3,(H2,22,24)/t12-,13-,16-,17-/m0/s1
InChIKeyMONANMZTLZAKJE-PYTWLRIVSA-N
MW461.48 g/mol
LogP-0.56
Rot. Bonds8

About 2-amino-1-[(2S)-3-(3,4-dimethoxyphenyl)-2-hydroxypropyl]-9-[(2S,4S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-one

2-amino-1-[(2S)-3-(3,4-dimethoxyphenyl)-2-hydroxypropyl]-9-[(2S,4S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-one (PubChem CID 162818088) has the molecular formula C21H27N5O7 and a molecular weight of 461.48 g/mol. Its IUPAC name is 2-amino-1-[(2S)-3-(3,4-dimethoxyphenyl)-2-hydroxypropyl]-9-[(2S,4S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-one.

Molecular Properties

Compound Name2-amino-1-[(2S)-3-(3,4-dimethoxyphenyl)-2-hydroxypropyl]-9-[(2S,4S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-one
PubChem CID162818088
Molecular FormulaC21H27N5O7
Molecular Weight461.48 g/mol
Exact Mass461.19
IUPAC Name2-amino-1-[(2S)-3-(3,4-dimethoxyphenyl)-2-hydroxypropyl]-9-[(2S,4S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-one
SMILESCOc1ccc(C[C@H](O)Cn2c(N)nc3c(ncn3[C@@H]3C[C@H](O)[C@H](CO)O3)c2=O)cc1OC
InChIInChI=1S/C21H27N5O7/c1-31-14-4-3-11(6-15(14)32-2)5-12(28)8-25-20(30)18-19(24-21(25)22)26(10-23-18)17-7-13(29)16(9-27)33-17/h3-4,6,10,12-13,16-17,27-29H,5,7-9H2,1-2H3,(H2,22,24)/t12-,13-,16-,17-/m0/s1
InChIKeyMONANMZTLZAKJE-PYTWLRIVSA-N
XLogP-0.56
TPSA167.11 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.48
LogP ≤ 5-0.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze 2-amino-1-[(2S)-3-(3,4-dimethoxyphenyl)-2-hydroxypropyl]-9-[(2S,4S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-one with MolForge

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Related Compounds

2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-propan-2-ylpurin-6-one
CID 68772844
[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
2-amino-9-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-[2-(2-nitrophenyl)propoxymethyl]purin-6-one
CID 58104966
(2S,3R)-5-(2-amino-6-methoxypurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 154710689
2-amino-9-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-[2-(2-nitrophenyl)propoxymethyl]purin-6-one;1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-3-[2-(2-nitrophenyl)propoxymethyl]pyrimidine-2,4-dione
CID 159986488
(2S,3R)-5-(2-amino-6-chloropurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 154723265
(2R,5R)-5-[6-[2-(3-hydroxy-4-methoxyphenyl)ethylamino]purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol
CID 70912999
5-(6-amino-2-hydrazinylpurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 154718024
(2R,3S,5R)-5-(4-aminoimidazo[4,5-d]triazin-7-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 10933976
(2S,3R,5R)-5-(2-bromo-6-methoxypurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 87921806
(6S,8S)-8-hydroxy-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methyl-5,6,7,8-tetrahydropyrimido[1,2-a]purin-10-one
CID 135801427
(2R,5R)-5-(6-amino-2-iodopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 57002489

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[(2S)-3-(3,4-dimethoxyphenyl)-2-hydroxypropyl]-9-[(2S,4S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-one?
The IUPAC name of 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) is 2-amino-1-[(2S)-3-(3,4-dimethoxyphenyl)-2-hydroxypropyl]-9-[(2S,4S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-one.
What is the SMILES notation for 2-amino-1-[(2S)-3-(3,4-dimethoxyphenyl)-2-hydroxypropyl]-9-[(2S,4S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-one?
The canonical SMILES for 2-amino-1-[(2S)-3-(3,4-dimethoxyphenyl)-2-hydroxypropyl]-9-[(2S,4S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-one is COc1ccc(C[C@H](O)Cn2c(N)nc3c(ncn3[C@@H]3C[C@H](O)[C@H](CO)O3)c2=O)cc1OC.
What is the InChIKey of 2-amino-1-[(2S)-3-(3,4-dimethoxyphenyl)-2-hydroxypropyl]-9-[(2S,4S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-one?
The InChIKey is MONANMZTLZAKJE-PYTWLRIVSA-N. The full InChI is InChI=1S/C21H27N5O7/c1-31-14-4-3-11(6-15(14)32-2)5-12(28)8-25-20(30)18-19(24-21(25)22)26(10-23-18)17-7-13(29)16(9-27)33-17/h3-4,6,10,12-13,16-17,27-29H,5,7-9H2,1-2H3,(H2,22,24)/t12-,13-,16-,17-/m0/s1.
What are the key properties of 2-amino-1-[(2S)-3-(3,4-dimethoxyphenyl)-2-hydroxypropyl]-9-[(2S,4S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-one?
2-amino-1-[(2S)-3-(3,4-dimethoxyphenyl)-2-hydroxypropyl]-9-[(2S,4S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-one has a molecular weight of 461.48 g/mol, XLogP of -0.56, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[(2S)-3-(3,4-dimethoxyphenyl)-2-hydroxypropyl]-9-[(2S,4S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-one is sourced from PubChem (CID 162818088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).