(2R,5R)-5-(6-benzylsulfanyl-2-chloropurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol

C17H17ClN4O3S — CID 176792273

IUPAC(2R,5R)-5-(6-benzylsulfanyl-2-chloropurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
SMILESOC[C@H]1O[C@@H](n2cnc3c(SCc4ccccc4)nc(Cl)nc32)CC1O
InChIInChI=1S/C17H17ClN4O3S/c18-17-20-15-14(16(21-17)26-8-10-4-2-1-3-5-10)19-9-22(15)13-6-11(24)12(7-23)25-13/h1-5,9,11-13,23-24H,6-8H2/t11?,12-,13-/m1/s1
InChIKeyPCPIJADSAXPRMZ-VFRRUGBOSA-N
MW392.87 g/mol
LogP2.41
Rot. Bonds5

About (2R,5R)-5-(6-benzylsulfanyl-2-chloropurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol

(2R,5R)-5-(6-benzylsulfanyl-2-chloropurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol (PubChem CID 176792273) has the molecular formula C17H17ClN4O3S and a molecular weight of 392.87 g/mol. Its IUPAC name is (2R,5R)-5-(6-benzylsulfanyl-2-chloropurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol.

Molecular Properties

Compound Name(2R,5R)-5-(6-benzylsulfanyl-2-chloropurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
PubChem CID176792273
Molecular FormulaC17H17ClN4O3S
Molecular Weight392.87 g/mol
Exact Mass392.07
IUPAC Name(2R,5R)-5-(6-benzylsulfanyl-2-chloropurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
SMILESOC[C@H]1O[C@@H](n2cnc3c(SCc4ccccc4)nc(Cl)nc32)CC1O
InChIInChI=1S/C17H17ClN4O3S/c18-17-20-15-14(16(21-17)26-8-10-4-2-1-3-5-10)19-9-22(15)13-6-11(24)12(7-23)25-13/h1-5,9,11-13,23-24H,6-8H2/t11?,12-,13-/m1/s1
InChIKeyPCPIJADSAXPRMZ-VFRRUGBOSA-N
XLogP2.41
TPSA93.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.87
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(2R,3S,5R)-5-(6-chloropurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 10588282
(2S,3R)-5-(2-amino-6-chloropurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 154723265
(2R,3S,5R)-5-[6-(butylamino)-2-chloropurin-9-yl]-2-(hydroxymethyl)oxolan-3-ol
CID 10042975
(2S,3R,5S)-5-[6-chloro-2-(dimethylamino)purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol
CID 87921719
5-(6-amino-2-hydrazinylpurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 154718024
[(2S,3R,5R)-5-(6-amino-2-chloropurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]methanol
CID 101038148
(6S,8R)-8-hydroxy-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-phenyl-5,6,7,8-tetrahydropyrimido[1,2-a]purin-10-one
CID 136778020
(2R,3S,5R)-2-(hydroxymethyl)-5-[6-[(2-hydroxyphenyl)methyl]purin-9-yl]oxolan-3-ol
CID 101260381
(2R,3S,5R)-5-[6-amino-2-(benzylideneamino)purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol
CID 131845601
(2R,5R)-5-(6-amino-2-iodopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 57002489
(2R,3S,5R)-5-(4-aminoimidazo[4,5-d]triazin-7-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 10933976
(2R,3S)-5-(2,6-dichloropurin-7-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 88905234

Frequently Asked Questions

What is the IUPAC name of (2R,5R)-5-(6-benzylsulfanyl-2-chloropurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol?
The IUPAC name of (2R,5R)-5-(6-benzylsulfanyl-2-chloropurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol (CID 176792273) is (2R,5R)-5-(6-benzylsulfanyl-2-chloropurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol.
What is the SMILES notation for (2R,5R)-5-(6-benzylsulfanyl-2-chloropurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol?
The canonical SMILES for (2R,5R)-5-(6-benzylsulfanyl-2-chloropurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol is OC[C@H]1O[C@@H](n2cnc3c(SCc4ccccc4)nc(Cl)nc32)CC1O.
What is the InChIKey of (2R,5R)-5-(6-benzylsulfanyl-2-chloropurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol?
The InChIKey is PCPIJADSAXPRMZ-VFRRUGBOSA-N. The full InChI is InChI=1S/C17H17ClN4O3S/c18-17-20-15-14(16(21-17)26-8-10-4-2-1-3-5-10)19-9-22(15)13-6-11(24)12(7-23)25-13/h1-5,9,11-13,23-24H,6-8H2/t11?,12-,13-/m1/s1.
What are the key properties of (2R,5R)-5-(6-benzylsulfanyl-2-chloropurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol?
(2R,5R)-5-(6-benzylsulfanyl-2-chloropurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol has a molecular weight of 392.87 g/mol, XLogP of 2.41, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R)-5-(6-benzylsulfanyl-2-chloropurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol is sourced from PubChem (CID 176792273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).