(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-benzylsulfanyl-5-methyloxolan-3-ol

C17H19N5O2S — CID 131846681

IUPAC(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-benzylsulfanyl-5-methyloxolan-3-ol
SMILESC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@@H]1SCc1ccccc1
InChIInChI=1S/C17H19N5O2S/c1-10-14(25-7-11-5-3-2-4-6-11)13(23)17(24-10)22-9-21-12-15(18)19-8-20-16(12)22/h2-6,8-10,13-14,17,23H,7H2,1H3,(H2,18,19,20)/t10-,13+,14-,17-/m1/s1
InChIKeyLJCQENRAFKDXQK-KEAXFYSCSA-N
MW357.44 g/mol
LogP1.99
Rot. Bonds4

About (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-benzylsulfanyl-5-methyloxolan-3-ol

(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-benzylsulfanyl-5-methyloxolan-3-ol (PubChem CID 131846681) has the molecular formula C17H19N5O2S and a molecular weight of 357.44 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-benzylsulfanyl-5-methyloxolan-3-ol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-benzylsulfanyl-5-methyloxolan-3-ol
PubChem CID131846681
Molecular FormulaC17H19N5O2S
Molecular Weight357.44 g/mol
Exact Mass357.13
IUPAC Name(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-benzylsulfanyl-5-methyloxolan-3-ol
SMILESC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@@H]1SCc1ccccc1
InChIInChI=1S/C17H19N5O2S/c1-10-14(25-7-11-5-3-2-4-6-11)13(23)17(24-10)22-9-21-12-15(18)19-8-20-16(12)22/h2-6,8-10,13-14,17,23H,7H2,1H3,(H2,18,19,20)/t10-,13+,14-,17-/m1/s1
InChIKeyLJCQENRAFKDXQK-KEAXFYSCSA-N
XLogP1.99
TPSA99.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.44
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-benzylsulfanyl-5-methyloxolan-3-ol with MolForge

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Related Compounds

(2S,3S,4R,5R)-2-(6-aminopurin-9-yl)-5-methyloxolane-3,4-diol
CID 676784
(2R,3R,4R,5R,6S)-2-(6-aminopurin-9-yl)-6-methyloxane-3,4,5-triol
CID 54068544
(2R,4R,5S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-4-(2-phenylethyl)oxolan-3-ol
CID 174151376
2-(6-aminopurin-9-yl)-5-ethyl-4-methyloxolan-3-ol
CID 21338241
(2R,3R,4R,5S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-4-(2-phenylsulfanylethyl)oxolan-3-ol
CID 23259119
(2R,3S,5S)-2-(6-aminopurin-9-yl)-5-(sulfanylmethyl)oxolane-3,4-diol
CID 59737005
(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-methylsulfanyloxolan-3-ol
CID 157231631
(5R)-2-(6-aminopurin-9-yl)-5-[(4-methoxyphenyl)methylsulfanylmethyl]oxolane-3,4-diol
CID 70006116
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 23279550
(2S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 163837057
2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 191
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolane-3,4-diol
CID 123223819

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-benzylsulfanyl-5-methyloxolan-3-ol?
The IUPAC name of (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-benzylsulfanyl-5-methyloxolan-3-ol (CID 131846681) is (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-benzylsulfanyl-5-methyloxolan-3-ol.
What is the SMILES notation for (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-benzylsulfanyl-5-methyloxolan-3-ol?
The canonical SMILES for (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-benzylsulfanyl-5-methyloxolan-3-ol is C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@@H]1SCc1ccccc1.
What is the InChIKey of (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-benzylsulfanyl-5-methyloxolan-3-ol?
The InChIKey is LJCQENRAFKDXQK-KEAXFYSCSA-N. The full InChI is InChI=1S/C17H19N5O2S/c1-10-14(25-7-11-5-3-2-4-6-11)13(23)17(24-10)22-9-21-12-15(18)19-8-20-16(12)22/h2-6,8-10,13-14,17,23H,7H2,1H3,(H2,18,19,20)/t10-,13+,14-,17-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-benzylsulfanyl-5-methyloxolan-3-ol?
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-benzylsulfanyl-5-methyloxolan-3-ol has a molecular weight of 357.44 g/mol, XLogP of 1.99, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-benzylsulfanyl-5-methyloxolan-3-ol is sourced from PubChem (CID 131846681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).