(2R,3S,5R)-2-(hydroxymethyl)-5-[6-(1,2,4-triazol-4-yl)purin-9-yl]oxolan-3-ol

C12H13N7O3 — CID 10902839

IUPAC(2R,3S,5R)-2-(hydroxymethyl)-5-[6-(1,2,4-triazol-4-yl)purin-9-yl]oxolan-3-ol
SMILESOC[C@H]1O[C@@H](n2[13cH][15n]c3c(-n4cnnc4)[15n]cnc32)C[C@@H]1O
InChIInChI=1S/C12H13N7O3/c20-2-8-7(21)1-9(22-8)19-4-15-10-11(13-3-14-12(10)19)18-5-16-17-6-18/h3-9,20-21H,1-2H2/t7-,8+,9+/m0/s1/i4+1,13+1,15+1
InChIKeyWEXQXHOINIOUFQ-DDZLLGETSA-N
MW306.26 g/mol
LogP-0.95
Rot. Bonds3

About (2R,3S,5R)-2-(hydroxymethyl)-5-[6-(1,2,4-triazol-4-yl)purin-9-yl]oxolan-3-ol

(2R,3S,5R)-2-(hydroxymethyl)-5-[6-(1,2,4-triazol-4-yl)purin-9-yl]oxolan-3-ol (PubChem CID 10902839) has the molecular formula C12H13N7O3 and a molecular weight of 306.26 g/mol. Its IUPAC name is (2R,3S,5R)-2-(hydroxymethyl)-5-[6-(1,2,4-triazol-4-yl)purin-9-yl]oxolan-3-ol.

Molecular Properties

Compound Name(2R,3S,5R)-2-(hydroxymethyl)-5-[6-(1,2,4-triazol-4-yl)purin-9-yl]oxolan-3-ol
PubChem CID10902839
Molecular FormulaC12H13N7O3
Molecular Weight306.26 g/mol
Exact Mass306.11
IUPAC Name(2R,3S,5R)-2-(hydroxymethyl)-5-[6-(1,2,4-triazol-4-yl)purin-9-yl]oxolan-3-ol
SMILESOC[C@H]1O[C@@H](n2[13cH][15n]c3c(-n4cnnc4)[15n]cnc32)C[C@@H]1O
InChIInChI=1S/C12H13N7O3/c20-2-8-7(21)1-9(22-8)19-4-15-10-11(13-3-14-12(10)19)18-5-16-17-6-18/h3-9,20-21H,1-2H2/t7-,8+,9+/m0/s1/i4+1,13+1,15+1
InChIKeyWEXQXHOINIOUFQ-DDZLLGETSA-N
XLogP-0.95
TPSA124.00 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.26
LogP ≤ 5-0.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

(2R,3S,5R)-2-(hydroxymethyl)-5-[6-(1,2,4-triazol-4-yl)purin-9-yl]oxolan-3-ol
CID 10494771
(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)-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
5-[6-(ethylamino)purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol
CID 23149721
[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]carbamic acid
CID 146237407
[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]urea
CID 121217181
(2R,3S,4S,6R)-6-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxane-3,4-diol
CID 21139829

Frequently Asked Questions

What is the IUPAC name of (2R,3S,5R)-2-(hydroxymethyl)-5-[6-(1,2,4-triazol-4-yl)purin-9-yl]oxolan-3-ol?
The IUPAC name of (2R,3S,5R)-2-(hydroxymethyl)-5-[6-(1,2,4-triazol-4-yl)purin-9-yl]oxolan-3-ol (CID 10902839) is (2R,3S,5R)-2-(hydroxymethyl)-5-[6-(1,2,4-triazol-4-yl)purin-9-yl]oxolan-3-ol.
What is the SMILES notation for (2R,3S,5R)-2-(hydroxymethyl)-5-[6-(1,2,4-triazol-4-yl)purin-9-yl]oxolan-3-ol?
The canonical SMILES for (2R,3S,5R)-2-(hydroxymethyl)-5-[6-(1,2,4-triazol-4-yl)purin-9-yl]oxolan-3-ol is OC[C@H]1O[C@@H](n2[13cH][15n]c3c(-n4cnnc4)[15n]cnc32)C[C@@H]1O.
What is the InChIKey of (2R,3S,5R)-2-(hydroxymethyl)-5-[6-(1,2,4-triazol-4-yl)purin-9-yl]oxolan-3-ol?
The InChIKey is WEXQXHOINIOUFQ-DDZLLGETSA-N. The full InChI is InChI=1S/C12H13N7O3/c20-2-8-7(21)1-9(22-8)19-4-15-10-11(13-3-14-12(10)19)18-5-16-17-6-18/h3-9,20-21H,1-2H2/t7-,8+,9+/m0/s1/i4+1,13+1,15+1.
What are the key properties of (2R,3S,5R)-2-(hydroxymethyl)-5-[6-(1,2,4-triazol-4-yl)purin-9-yl]oxolan-3-ol?
(2R,3S,5R)-2-(hydroxymethyl)-5-[6-(1,2,4-triazol-4-yl)purin-9-yl]oxolan-3-ol has a molecular weight of 306.26 g/mol, XLogP of -0.95, 3 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5R)-2-(hydroxymethyl)-5-[6-(1,2,4-triazol-4-yl)purin-9-yl]oxolan-3-ol is sourced from PubChem (CID 10902839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).