(2R,3S,5R)-2-(hydroxymethyl)-5-[6-[(2-hydroxyphenyl)methyl]purin-9-yl]oxolan-3-ol

C17H18N4O4 — CID 101260381

IUPAC(2R,3S,5R)-2-(hydroxymethyl)-5-[6-[(2-hydroxyphenyl)methyl]purin-9-yl]oxolan-3-ol
SMILESOC[C@H]1O[C@@H](n2cnc3c(Cc4ccccc4O)ncnc32)C[C@@H]1O
InChIInChI=1S/C17H18N4O4/c22-7-14-13(24)6-15(25-14)21-9-20-16-11(18-8-19-17(16)21)5-10-3-1-2-4-12(10)23/h1-4,8-9,13-15,22-24H,5-7H2/t13-,14+,15+/m0/s1
InChIKeyZEFUKCRWQFAHOJ-RRFJBIMHSA-N
MW342.36 g/mol
LogP0.76
Rot. Bonds4

About (2R,3S,5R)-2-(hydroxymethyl)-5-[6-[(2-hydroxyphenyl)methyl]purin-9-yl]oxolan-3-ol

(2R,3S,5R)-2-(hydroxymethyl)-5-[6-[(2-hydroxyphenyl)methyl]purin-9-yl]oxolan-3-ol (PubChem CID 101260381) has the molecular formula C17H18N4O4 and a molecular weight of 342.36 g/mol. Its IUPAC name is (2R,3S,5R)-2-(hydroxymethyl)-5-[6-[(2-hydroxyphenyl)methyl]purin-9-yl]oxolan-3-ol.

Molecular Properties

Compound Name(2R,3S,5R)-2-(hydroxymethyl)-5-[6-[(2-hydroxyphenyl)methyl]purin-9-yl]oxolan-3-ol
PubChem CID101260381
Molecular FormulaC17H18N4O4
Molecular Weight342.36 g/mol
Exact Mass342.13
IUPAC Name(2R,3S,5R)-2-(hydroxymethyl)-5-[6-[(2-hydroxyphenyl)methyl]purin-9-yl]oxolan-3-ol
SMILESOC[C@H]1O[C@@H](n2cnc3c(Cc4ccccc4O)ncnc32)C[C@@H]1O
InChIInChI=1S/C17H18N4O4/c22-7-14-13(24)6-15(25-14)21-9-20-16-11(18-8-19-17(16)21)5-10-3-1-2-4-12(10)23/h1-4,8-9,13-15,22-24H,5-7H2/t13-,14+,15+/m0/s1
InChIKeyZEFUKCRWQFAHOJ-RRFJBIMHSA-N
XLogP0.76
TPSA113.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.36
LogP ≤ 50.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

(2S,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 7059421
(2R,3S,5R)-5-(6-chloropurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 10588282
(2S,3R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 125344325
(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)(313C)oxolan-3-ol;hydrate
CID 165412978
2-(hydroxymethyl)-5-(6-methoxypurin-9-yl)oxolan-3-ol
CID 14803552
(2R,3S,5R)-2-(hydroxymethyl)-5-[6-(1,2,4-triazol-4-yl)purin-9-yl]oxolan-3-ol
CID 10902839
(2R,3S,5R)-2-(hydroxymethyl)-5-[6-(1,2,4-triazol-4-yl)purin-9-yl]oxolan-3-ol
CID 10494771
(2R,3S)-5-[6-(dimethylamino)purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol
CID 67241978
(2R,3S,5R)-2-(hydroxymethyl)-5-[6-[(1S,2S)-2-(hydroxymethyl)cyclopropyl]purin-9-yl]oxolan-3-ol
CID 24895403
(2R,3S,4S,6R)-6-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxane-3,4-diol
CID 21139829
N-[9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]pyridine-2-carboxamide
CID 78064189
1-[9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]-3-phenylurea
CID 78064206

Frequently Asked Questions

What is the IUPAC name of (2R,3S,5R)-2-(hydroxymethyl)-5-[6-[(2-hydroxyphenyl)methyl]purin-9-yl]oxolan-3-ol?
The IUPAC name of (2R,3S,5R)-2-(hydroxymethyl)-5-[6-[(2-hydroxyphenyl)methyl]purin-9-yl]oxolan-3-ol (CID 101260381) is (2R,3S,5R)-2-(hydroxymethyl)-5-[6-[(2-hydroxyphenyl)methyl]purin-9-yl]oxolan-3-ol.
What is the SMILES notation for (2R,3S,5R)-2-(hydroxymethyl)-5-[6-[(2-hydroxyphenyl)methyl]purin-9-yl]oxolan-3-ol?
The canonical SMILES for (2R,3S,5R)-2-(hydroxymethyl)-5-[6-[(2-hydroxyphenyl)methyl]purin-9-yl]oxolan-3-ol is OC[C@H]1O[C@@H](n2cnc3c(Cc4ccccc4O)ncnc32)C[C@@H]1O.
What is the InChIKey of (2R,3S,5R)-2-(hydroxymethyl)-5-[6-[(2-hydroxyphenyl)methyl]purin-9-yl]oxolan-3-ol?
The InChIKey is ZEFUKCRWQFAHOJ-RRFJBIMHSA-N. The full InChI is InChI=1S/C17H18N4O4/c22-7-14-13(24)6-15(25-14)21-9-20-16-11(18-8-19-17(16)21)5-10-3-1-2-4-12(10)23/h1-4,8-9,13-15,22-24H,5-7H2/t13-,14+,15+/m0/s1.
What are the key properties of (2R,3S,5R)-2-(hydroxymethyl)-5-[6-[(2-hydroxyphenyl)methyl]purin-9-yl]oxolan-3-ol?
(2R,3S,5R)-2-(hydroxymethyl)-5-[6-[(2-hydroxyphenyl)methyl]purin-9-yl]oxolan-3-ol has a molecular weight of 342.36 g/mol, XLogP of 0.76, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5R)-2-(hydroxymethyl)-5-[6-[(2-hydroxyphenyl)methyl]purin-9-yl]oxolan-3-ol is sourced from PubChem (CID 101260381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).