[(2S,5R)-5-(2-amino-6-oxo-2,3-dihydro-1H-purin-9-yl)oxolan-2-yl]methoxy-oxo-sulfanylphosphanium

C10H15N5O4PS+ — CID 155392757

IUPAC[(2S,5R)-5-(2-amino-6-oxo-2,3-dihydro-1H-purin-9-yl)oxolan-2-yl]methoxy-oxo-sulfanylphosphanium
SMILESNC1NC(=O)c2ncn([C@H]3CC[C@@H](CO[P+](=O)S)O3)c2N1
InChIInChI=1S/C10H14N5O4PS/c11-10-13-8-7(9(16)14-10)12-4-15(8)6-2-1-5(19-6)3-18-20(17)21/h4-6,10H,1-3,11H2,(H2-,13,14,16,17,21)/p+1/t5-,6+,10?/m0/s1
InChIKeyASXPKDYDDRQCSV-HIJFXMFQSA-O
MW332.30 g/mol
LogP0.56
Rot. Bonds4

About [(2S,5R)-5-(2-amino-6-oxo-2,3-dihydro-1H-purin-9-yl)oxolan-2-yl]methoxy-oxo-sulfanylphosphanium

[(2S,5R)-5-(2-amino-6-oxo-2,3-dihydro-1H-purin-9-yl)oxolan-2-yl]methoxy-oxo-sulfanylphosphanium (PubChem CID 155392757) has the molecular formula C10H15N5O4PS+ and a molecular weight of 332.30 g/mol. Its IUPAC name is [(2S,5R)-5-(2-amino-6-oxo-2,3-dihydro-1H-purin-9-yl)oxolan-2-yl]methoxy-oxo-sulfanylphosphanium.

Molecular Properties

Compound Name[(2S,5R)-5-(2-amino-6-oxo-2,3-dihydro-1H-purin-9-yl)oxolan-2-yl]methoxy-oxo-sulfanylphosphanium
PubChem CID155392757
Molecular FormulaC10H15N5O4PS+
Molecular Weight332.30 g/mol
Exact Mass332.06
IUPAC Name[(2S,5R)-5-(2-amino-6-oxo-2,3-dihydro-1H-purin-9-yl)oxolan-2-yl]methoxy-oxo-sulfanylphosphanium
SMILESNC1NC(=O)c2ncn([C@H]3CC[C@@H](CO[P+](=O)S)O3)c2N1
InChIInChI=1S/C10H14N5O4PS/c11-10-13-8-7(9(16)14-10)12-4-15(8)6-2-1-5(19-6)3-18-20(17)21/h4-6,10H,1-3,11H2,(H2-,13,14,16,17,21)/p+1/t5-,6+,10?/m0/s1
InChIKeyASXPKDYDDRQCSV-HIJFXMFQSA-O
XLogP0.56
TPSA120.50 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.30
LogP ≤ 50.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-5-(2-amino-6-oxo-2,3-dihydro-1H-purin-9-yl)oxolan-2-yl]methoxy-oxo-sulfanylphosphanium?
The IUPAC name of [(2S,5R)-5-(2-amino-6-oxo-2,3-dihydro-1H-purin-9-yl)oxolan-2-yl]methoxy-oxo-sulfanylphosphanium (CID 155392757) is [(2S,5R)-5-(2-amino-6-oxo-2,3-dihydro-1H-purin-9-yl)oxolan-2-yl]methoxy-oxo-sulfanylphosphanium.
What is the SMILES notation for [(2S,5R)-5-(2-amino-6-oxo-2,3-dihydro-1H-purin-9-yl)oxolan-2-yl]methoxy-oxo-sulfanylphosphanium?
The canonical SMILES for [(2S,5R)-5-(2-amino-6-oxo-2,3-dihydro-1H-purin-9-yl)oxolan-2-yl]methoxy-oxo-sulfanylphosphanium is NC1NC(=O)c2ncn([C@H]3CC[C@@H](CO[P+](=O)S)O3)c2N1.
What is the InChIKey of [(2S,5R)-5-(2-amino-6-oxo-2,3-dihydro-1H-purin-9-yl)oxolan-2-yl]methoxy-oxo-sulfanylphosphanium?
The InChIKey is ASXPKDYDDRQCSV-HIJFXMFQSA-O. The full InChI is InChI=1S/C10H14N5O4PS/c11-10-13-8-7(9(16)14-10)12-4-15(8)6-2-1-5(19-6)3-18-20(17)21/h4-6,10H,1-3,11H2,(H2-,13,14,16,17,21)/p+1/t5-,6+,10?/m0/s1.
What are the key properties of [(2S,5R)-5-(2-amino-6-oxo-2,3-dihydro-1H-purin-9-yl)oxolan-2-yl]methoxy-oxo-sulfanylphosphanium?
[(2S,5R)-5-(2-amino-6-oxo-2,3-dihydro-1H-purin-9-yl)oxolan-2-yl]methoxy-oxo-sulfanylphosphanium has a molecular weight of 332.30 g/mol, XLogP of 0.56, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-5-(2-amino-6-oxo-2,3-dihydro-1H-purin-9-yl)oxolan-2-yl]methoxy-oxo-sulfanylphosphanium is sourced from PubChem (CID 155392757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).