(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(benzenesulfinylmethyl)oxolane-3,4-diol

C16H17N5O4S — CID 10407113

IUPAC(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(benzenesulfinylmethyl)oxolane-3,4-diol
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](CS(=O)c2ccccc2)[C@@H](O)[C@H]1O
InChIInChI=1S/C16H17N5O4S/c17-14-11-15(19-7-18-14)21(8-20-11)16-13(23)12(22)10(25-16)6-26(24)9-4-2-1-3-5-9/h1-5,7-8,10,12-13,16,22-23H,6H2,(H2,17,18,19)/t10-,12-,13-,16-,26?/m1/s1
InChIKeyFAYBLEKSWARBNP-LIQRBRLVSA-N
MW375.41 g/mol
LogP-0.16
Rot. Bonds4

About (2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(benzenesulfinylmethyl)oxolane-3,4-diol

(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(benzenesulfinylmethyl)oxolane-3,4-diol (PubChem CID 10407113) has the molecular formula C16H17N5O4S and a molecular weight of 375.41 g/mol. Its IUPAC name is (2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(benzenesulfinylmethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(benzenesulfinylmethyl)oxolane-3,4-diol
PubChem CID10407113
Molecular FormulaC16H17N5O4S
Molecular Weight375.41 g/mol
Exact Mass375.10
IUPAC Name(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(benzenesulfinylmethyl)oxolane-3,4-diol
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](CS(=O)c2ccccc2)[C@@H](O)[C@H]1O
InChIInChI=1S/C16H17N5O4S/c17-14-11-15(19-7-18-14)21(8-20-11)16-13(23)12(22)10(25-16)6-26(24)9-4-2-1-3-5-9/h1-5,7-8,10,12-13,16,22-23H,6H2,(H2,17,18,19)/t10-,12-,13-,16-,26?/m1/s1
InChIKeyFAYBLEKSWARBNP-LIQRBRLVSA-N
XLogP-0.16
TPSA136.38 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.41
LogP ≤ 5-0.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(benzenesulfinylmethyl)oxolane-3,4-diol with MolForge

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Related Compounds

(2R,3S,5S)-2-(6-aminopurin-9-yl)-5-(sulfanylmethyl)oxolane-3,4-diol
CID 59737005
(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-(hydroxymethyl)oxolane-3,4-diol
CID 23279550
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolane-3,4-diol
CID 123223819
(2R,3R,4S,5R)-2-(6-(15N)azanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 11129405
2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;hydrochloride
CID 18755237
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;phosphane
CID 158226828
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;chromium
CID 87862906
(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(bromomethyl)oxolane-3,4-diol
CID 15024543
(2R,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;hydrochloride
CID 68808455
tris((2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol);phosphoric acid
CID 21120502

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(benzenesulfinylmethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(benzenesulfinylmethyl)oxolane-3,4-diol (CID 10407113) is (2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(benzenesulfinylmethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(benzenesulfinylmethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(benzenesulfinylmethyl)oxolane-3,4-diol is Nc1ncnc2c1ncn2[C@@H]1O[C@H](CS(=O)c2ccccc2)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(benzenesulfinylmethyl)oxolane-3,4-diol?
The InChIKey is FAYBLEKSWARBNP-LIQRBRLVSA-N. The full InChI is InChI=1S/C16H17N5O4S/c17-14-11-15(19-7-18-14)21(8-20-11)16-13(23)12(22)10(25-16)6-26(24)9-4-2-1-3-5-9/h1-5,7-8,10,12-13,16,22-23H,6H2,(H2,17,18,19)/t10-,12-,13-,16-,26?/m1/s1.
What are the key properties of (2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(benzenesulfinylmethyl)oxolane-3,4-diol?
(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(benzenesulfinylmethyl)oxolane-3,4-diol has a molecular weight of 375.41 g/mol, XLogP of -0.16, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(benzenesulfinylmethyl)oxolane-3,4-diol is sourced from PubChem (CID 10407113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).