[(2R,3S,4R,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[hydroxy(oxo)phosphaniumyl]oxy-oxophosphanium

C10H13N5O8P2S+2 — CID 57370387

About [(2R,3S,4R,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[hydroxy(oxo)phosphaniumyl]oxy-oxophosphanium

[(2R,3S,4R,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[hydroxy(oxo)phosphaniumyl]oxy-oxophosphanium (PubChem CID 57370387) has the molecular formula C10H13N5O8P2S+2 and a molecular weight of 425.26 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[hydroxy(oxo)phosphaniumyl]oxy-oxophosphanium.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[hydroxy(oxo)phosphaniumyl]oxy-oxophosphanium
• PubChem CID: 57370387
• Molecular Formula: C10H13N5O8P2S+2
• Molecular Weight: 425.26 g/mol
• Exact Mass: 424.99
• IUPAC Name: [(2R,3S,4R,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[hydroxy(oxo)phosphaniumyl]oxy-oxophosphanium
• SMILES: Nc1nc(=S)c2ncn([C@@H]3O[C@H](CO[P+](=O)O[P+](=O)O)[C@@H](O)[C@H]3O)c2[nH]1
• InChI: InChI=1S/C10H11N5O8P2S/c11-10-13-7-4(8(26)14-10)12-2-15(7)9-6(17)5(16)3(22-9)1-21-25(20)23-24(18)19/h2-3,5-6,9,16-17H,1H2,(H2-2,11,13,14,18,19,26)/p+2/t3-,5-,6-,9-/m1/s1
• InChIKey: YAZXUKPAVAWWHK-UUOKFMHZSA-P
• XLogP: 0.03
• TPSA: 195.04 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	425.26
LogP ≤ 5	0.03
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[hydroxy(oxo)phosphaniumyl]oxy-oxophosphanium?

The IUPAC name of [(2R,3S,4R,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[hydroxy(oxo)phosphaniumyl]oxy-oxophosphanium (CID 57370387) is [(2R,3S,4R,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[hydroxy(oxo)phosphaniumyl]oxy-oxophosphanium.

What is the SMILES notation for [(2R,3S,4R,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[hydroxy(oxo)phosphaniumyl]oxy-oxophosphanium?

The canonical SMILES for [(2R,3S,4R,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[hydroxy(oxo)phosphaniumyl]oxy-oxophosphanium is Nc1nc(=S)c2ncn([C@@H]3O[C@H](CO[P+](=O)O[P+](=O)O)[C@@H](O)[C@H]3O)c2[nH]1.

What is the InChIKey of [(2R,3S,4R,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[hydroxy(oxo)phosphaniumyl]oxy-oxophosphanium?

The InChIKey is YAZXUKPAVAWWHK-UUOKFMHZSA-P. The full InChI is InChI=1S/C10H11N5O8P2S/c11-10-13-7-4(8(26)14-10)12-2-15(7)9-6(17)5(16)3(22-9)1-21-25(20)23-24(18)19/h2-3,5-6,9,16-17H,1H2,(H2-2,11,13,14,18,19,26)/p+2/t3-,5-,6-,9-/m1/s1.

What are the key properties of [(2R,3S,4R,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[hydroxy(oxo)phosphaniumyl]oxy-oxophosphanium?

[(2R,3S,4R,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[hydroxy(oxo)phosphaniumyl]oxy-oxophosphanium has a molecular weight of 425.26 g/mol, XLogP of 0.03, 6 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[hydroxy(oxo)phosphaniumyl]oxy-oxophosphanium is sourced from PubChem (CID 57370387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).