(2R,3R,4S,5S)-2-(2-methyl-6-nitrosopurin-9-yl)-5-(sulfanylmethyl)oxolane-3,4-diol

C11H13N5O4S — CID 88829423

IUPAC(2R,3R,4S,5S)-2-(2-methyl-6-nitrosopurin-9-yl)-5-(sulfanylmethyl)oxolane-3,4-diol
SMILESCc1nc(N=O)c2ncn([C@@H]3O[C@H](CS)[C@@H](O)[C@H]3O)c2n1
InChIInChI=1S/C11H13N5O4S/c1-4-13-9(15-19)6-10(14-4)16(3-12-6)11-8(18)7(17)5(2-21)20-11/h3,5,7-8,11,17-18,21H,2H2,1H3/t5-,7-,8-,11-/m1/s1
InChIKeyISDWELZVANJMIB-IOSLPCCCSA-N
MW311.32 g/mol
LogP0.08
Rot. Bonds3

About (2R,3R,4S,5S)-2-(2-methyl-6-nitrosopurin-9-yl)-5-(sulfanylmethyl)oxolane-3,4-diol

(2R,3R,4S,5S)-2-(2-methyl-6-nitrosopurin-9-yl)-5-(sulfanylmethyl)oxolane-3,4-diol (PubChem CID 88829423) has the molecular formula C11H13N5O4S and a molecular weight of 311.32 g/mol. Its IUPAC name is (2R,3R,4S,5S)-2-(2-methyl-6-nitrosopurin-9-yl)-5-(sulfanylmethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5S)-2-(2-methyl-6-nitrosopurin-9-yl)-5-(sulfanylmethyl)oxolane-3,4-diol
PubChem CID88829423
Molecular FormulaC11H13N5O4S
Molecular Weight311.32 g/mol
Exact Mass311.07
IUPAC Name(2R,3R,4S,5S)-2-(2-methyl-6-nitrosopurin-9-yl)-5-(sulfanylmethyl)oxolane-3,4-diol
SMILESCc1nc(N=O)c2ncn([C@@H]3O[C@H](CS)[C@@H](O)[C@H]3O)c2n1
InChIInChI=1S/C11H13N5O4S/c1-4-13-9(15-19)6-10(14-4)16(3-12-6)11-8(18)7(17)5(2-21)20-11/h3,5,7-8,11,17-18,21H,2H2,1H3/t5-,7-,8-,11-/m1/s1
InChIKeyISDWELZVANJMIB-IOSLPCCCSA-N
XLogP0.08
TPSA122.72 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.32
LogP ≤ 50.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S)-2-(2-methyl-6-nitrosopurin-9-yl)-5-(sulfanylmethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5S)-2-(2-methyl-6-nitrosopurin-9-yl)-5-(sulfanylmethyl)oxolane-3,4-diol (CID 88829423) is (2R,3R,4S,5S)-2-(2-methyl-6-nitrosopurin-9-yl)-5-(sulfanylmethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5S)-2-(2-methyl-6-nitrosopurin-9-yl)-5-(sulfanylmethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5S)-2-(2-methyl-6-nitrosopurin-9-yl)-5-(sulfanylmethyl)oxolane-3,4-diol is Cc1nc(N=O)c2ncn([C@@H]3O[C@H](CS)[C@@H](O)[C@H]3O)c2n1.
What is the InChIKey of (2R,3R,4S,5S)-2-(2-methyl-6-nitrosopurin-9-yl)-5-(sulfanylmethyl)oxolane-3,4-diol?
The InChIKey is ISDWELZVANJMIB-IOSLPCCCSA-N. The full InChI is InChI=1S/C11H13N5O4S/c1-4-13-9(15-19)6-10(14-4)16(3-12-6)11-8(18)7(17)5(2-21)20-11/h3,5,7-8,11,17-18,21H,2H2,1H3/t5-,7-,8-,11-/m1/s1.
What are the key properties of (2R,3R,4S,5S)-2-(2-methyl-6-nitrosopurin-9-yl)-5-(sulfanylmethyl)oxolane-3,4-diol?
(2R,3R,4S,5S)-2-(2-methyl-6-nitrosopurin-9-yl)-5-(sulfanylmethyl)oxolane-3,4-diol has a molecular weight of 311.32 g/mol, XLogP of 0.08, 3 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S)-2-(2-methyl-6-nitrosopurin-9-yl)-5-(sulfanylmethyl)oxolane-3,4-diol is sourced from PubChem (CID 88829423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).