(3S,4S,5R)-2-[(2-chloro-7H-purin-6-yl)oxy]-5-(hydroxymethyl)oxolane-3,4-diol

C10H11ClN4O5 — CID 54050575

IUPAC(3S,4S,5R)-2-[(2-chloro-7H-purin-6-yl)oxy]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESOC[C@H]1OC(Oc2nc(Cl)nc3nc[nH]c23)[C@@H](O)[C@@H]1O
InChIInChI=1S/C10H11ClN4O5/c11-10-14-7-4(12-2-13-7)8(15-10)20-9-6(18)5(17)3(1-16)19-9/h2-3,5-6,9,16-18H,1H2,(H,12,13,14,15)/t3-,5-,6+,9?/m1/s1
InChIKeyLSPFLMBQBKLTMU-PTSYZVBVSA-N
MW302.67 g/mol
LogP-1.18
Rot. Bonds3

About (3S,4S,5R)-2-[(2-chloro-7H-purin-6-yl)oxy]-5-(hydroxymethyl)oxolane-3,4-diol

(3S,4S,5R)-2-[(2-chloro-7H-purin-6-yl)oxy]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 54050575) has the molecular formula C10H11ClN4O5 and a molecular weight of 302.67 g/mol. Its IUPAC name is (3S,4S,5R)-2-[(2-chloro-7H-purin-6-yl)oxy]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(3S,4S,5R)-2-[(2-chloro-7H-purin-6-yl)oxy]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID54050575
Molecular FormulaC10H11ClN4O5
Molecular Weight302.67 g/mol
Exact Mass302.04
IUPAC Name(3S,4S,5R)-2-[(2-chloro-7H-purin-6-yl)oxy]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESOC[C@H]1OC(Oc2nc(Cl)nc3nc[nH]c23)[C@@H](O)[C@@H]1O
InChIInChI=1S/C10H11ClN4O5/c11-10-14-7-4(12-2-13-7)8(15-10)20-9-6(18)5(17)3(1-16)19-9/h2-3,5-6,9,16-18H,1H2,(H,12,13,14,15)/t3-,5-,6+,9?/m1/s1
InChIKeyLSPFLMBQBKLTMU-PTSYZVBVSA-N
XLogP-1.18
TPSA133.61 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.67
LogP ≤ 5-1.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (3S,4S,5R)-2-[(2-chloro-7H-purin-6-yl)oxy]-5-(hydroxymethyl)oxolane-3,4-diol with MolForge

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Related Compounds

(3R,4S,5R)-2-[(2-amino-7H-purin-6-yl)oxy]-5-(hydroxymethyl)oxolane-3,4-diol
CID 70268377
2-chloro-N-methyl-7H-purin-6-amine;(2R,3S,4S)-2-(hydroxymethyl)oxolane-3,4-diol
CID 87322060
(2S,3R,4S,5S)-2-(6-amino-7H-purin-2-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 54431924
2-chloro-6-(oxan-4-ylmethoxy)-7H-purine
CID 113453025
(2S,3R,4R,5S,6R)-2-(4-chlorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 7078194
(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-(7H-purin-6-ylamino)oxane-3,4,5-triol
CID 70184570
2-[(2-chloro-7H-purin-6-yl)oxy]-N,N-dimethylethanamine
CID 104786985
(2S,3S,4R,5R,6S)-2-(2,4-dichlorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 124897409
(2R,3R,4S,5R,6R)-2-(2,4-dichlorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162853406
(2S,3R,4R,5S,6S)-2-(2,4-dichlorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 712270
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol
CID 91598575
[[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-(6-oxo-1,7-dihydropurin-2-yl)amino]phosphonic acid
CID 137191377

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R)-2-[(2-chloro-7H-purin-6-yl)oxy]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (3S,4S,5R)-2-[(2-chloro-7H-purin-6-yl)oxy]-5-(hydroxymethyl)oxolane-3,4-diol (CID 54050575) is (3S,4S,5R)-2-[(2-chloro-7H-purin-6-yl)oxy]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (3S,4S,5R)-2-[(2-chloro-7H-purin-6-yl)oxy]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (3S,4S,5R)-2-[(2-chloro-7H-purin-6-yl)oxy]-5-(hydroxymethyl)oxolane-3,4-diol is OC[C@H]1OC(Oc2nc(Cl)nc3nc[nH]c23)[C@@H](O)[C@@H]1O.
What is the InChIKey of (3S,4S,5R)-2-[(2-chloro-7H-purin-6-yl)oxy]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is LSPFLMBQBKLTMU-PTSYZVBVSA-N. The full InChI is InChI=1S/C10H11ClN4O5/c11-10-14-7-4(12-2-13-7)8(15-10)20-9-6(18)5(17)3(1-16)19-9/h2-3,5-6,9,16-18H,1H2,(H,12,13,14,15)/t3-,5-,6+,9?/m1/s1.
What are the key properties of (3S,4S,5R)-2-[(2-chloro-7H-purin-6-yl)oxy]-5-(hydroxymethyl)oxolane-3,4-diol?
(3S,4S,5R)-2-[(2-chloro-7H-purin-6-yl)oxy]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 302.67 g/mol, XLogP of -1.18, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5R)-2-[(2-chloro-7H-purin-6-yl)oxy]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 54050575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).