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

C17H19N5O4 — CID 11164166

IUPAC(2R,3S,5R)-2-(hydroxymethyl)-5-[6-(4-methoxyanilino)purin-9-yl]oxolan-3-ol
SMILESCOc1ccc(Nc2ncnc3c2ncn3[C@H]2C[C@H](O)[C@@H](CO)O2)cc1
InChIInChI=1S/C17H19N5O4/c1-25-11-4-2-10(3-5-11)21-16-15-17(19-8-18-16)22(9-20-15)14-6-12(24)13(7-23)26-14/h2-5,8-9,12-14,23-24H,6-7H2,1H3,(H,18,19,21)/t12-,13+,14+/m0/s1
InChIKeyYPWJNDUJJHVHKM-BFHYXJOUSA-N
MW357.37 g/mol
LogP1.22
Rot. Bonds5

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

(2R,3S,5R)-2-(hydroxymethyl)-5-[6-(4-methoxyanilino)purin-9-yl]oxolan-3-ol (PubChem CID 11164166) has the molecular formula C17H19N5O4 and a molecular weight of 357.37 g/mol. Its IUPAC name is (2R,3S,5R)-2-(hydroxymethyl)-5-[6-(4-methoxyanilino)purin-9-yl]oxolan-3-ol.

Molecular Properties

Compound Name(2R,3S,5R)-2-(hydroxymethyl)-5-[6-(4-methoxyanilino)purin-9-yl]oxolan-3-ol
PubChem CID11164166
Molecular FormulaC17H19N5O4
Molecular Weight357.37 g/mol
Exact Mass357.14
IUPAC Name(2R,3S,5R)-2-(hydroxymethyl)-5-[6-(4-methoxyanilino)purin-9-yl]oxolan-3-ol
SMILESCOc1ccc(Nc2ncnc3c2ncn3[C@H]2C[C@H](O)[C@@H](CO)O2)cc1
InChIInChI=1S/C17H19N5O4/c1-25-11-4-2-10(3-5-11)21-16-15-17(19-8-18-16)22(9-20-15)14-6-12(24)13(7-23)26-14/h2-5,8-9,12-14,23-24H,6-7H2,1H3,(H,18,19,21)/t12-,13+,14+/m0/s1
InChIKeyYPWJNDUJJHVHKM-BFHYXJOUSA-N
XLogP1.22
TPSA114.55 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (2R,3S,5R)-2-(hydroxymethyl)-5-[6-(4-methoxyanilino)purin-9-yl]oxolan-3-ol with MolForge

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Related Compounds

(2S,3S,5R)-2-(hydroxymethyl)-5-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]oxolan-3-ol
CID 21338227
5-[6-(ethylamino)purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol
CID 23149721
2-(hydroxymethyl)-5-(6-methoxypurin-9-yl)oxolan-3-ol
CID 14803552
1-[9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]-3-(4-methylphenyl)urea
CID 78070678
[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
phenyl N-[9-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]carbamate
CID 90685689
1-[9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]-3-phenylurea
CID 78064206
(2R,5R)-2-(hydroxymethyl)-5-[6-(1-naphthalen-2-ylethylamino)purin-9-yl]oxolan-3-ol
CID 70913002
(2R,5R)-5-[6-[2-(3-hydroxy-4-methoxyphenyl)ethylamino]purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol
CID 70912999
4-[[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]naphthalene-1,2-dione
CID 71368663
(2S,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 7059421

Frequently Asked Questions

What is the IUPAC name of (2R,3S,5R)-2-(hydroxymethyl)-5-[6-(4-methoxyanilino)purin-9-yl]oxolan-3-ol?
The IUPAC name of (2R,3S,5R)-2-(hydroxymethyl)-5-[6-(4-methoxyanilino)purin-9-yl]oxolan-3-ol (CID 11164166) is (2R,3S,5R)-2-(hydroxymethyl)-5-[6-(4-methoxyanilino)purin-9-yl]oxolan-3-ol.
What is the SMILES notation for (2R,3S,5R)-2-(hydroxymethyl)-5-[6-(4-methoxyanilino)purin-9-yl]oxolan-3-ol?
The canonical SMILES for (2R,3S,5R)-2-(hydroxymethyl)-5-[6-(4-methoxyanilino)purin-9-yl]oxolan-3-ol is COc1ccc(Nc2ncnc3c2ncn3[C@H]2C[C@H](O)[C@@H](CO)O2)cc1.
What is the InChIKey of (2R,3S,5R)-2-(hydroxymethyl)-5-[6-(4-methoxyanilino)purin-9-yl]oxolan-3-ol?
The InChIKey is YPWJNDUJJHVHKM-BFHYXJOUSA-N. The full InChI is InChI=1S/C17H19N5O4/c1-25-11-4-2-10(3-5-11)21-16-15-17(19-8-18-16)22(9-20-15)14-6-12(24)13(7-23)26-14/h2-5,8-9,12-14,23-24H,6-7H2,1H3,(H,18,19,21)/t12-,13+,14+/m0/s1.
What are the key properties of (2R,3S,5R)-2-(hydroxymethyl)-5-[6-(4-methoxyanilino)purin-9-yl]oxolan-3-ol?
(2R,3S,5R)-2-(hydroxymethyl)-5-[6-(4-methoxyanilino)purin-9-yl]oxolan-3-ol has a molecular weight of 357.37 g/mol, XLogP of 1.22, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5R)-2-(hydroxymethyl)-5-[6-(4-methoxyanilino)purin-9-yl]oxolan-3-ol is sourced from PubChem (CID 11164166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).