[[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-sulfidophosphinothioyl]oxy-oxidophosphoryl] phosphate

C10H12N5O12P3S2-4 — CID 137279646

About [[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-sulfidophosphinothioyl]oxy-oxidophosphoryl] phosphate

[[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-sulfidophosphinothioyl]oxy-oxidophosphoryl] phosphate (PubChem CID 137279646) has the molecular formula C10H12N5O12P3S2-4 and a molecular weight of 551.29 g/mol. Its IUPAC name is [[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-sulfidophosphinothioyl]oxy-oxidophosphoryl] phosphate.

Molecular Properties

• Compound Name: [[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-sulfidophosphinothioyl]oxy-oxidophosphoryl] phosphate
• PubChem CID: 137279646
• Molecular Formula: C10H12N5O12P3S2-4
• Molecular Weight: 551.29 g/mol
• Exact Mass: 550.92
• IUPAC Name: [[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-sulfidophosphinothioyl]oxy-oxidophosphoryl] phosphate
• SMILES: Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=S)([S-])OP(=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1
• InChI: InChI=1S/C10H16N5O12P3S2/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(25-9)1-24-30(31,32)27-29(22,23)26-28(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H,31,32)(H2,19,20,21)(H3,11,13,14,18)/p-4/t3-,5-,6-,9-/m1/s1
• InChIKey: KEXPLTPUOCOSNM-UUOKFMHZSA-J
• XLogP: -3.56
• TPSA: 270.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.29
LogP ≤ 5	-3.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-sulfidophosphinothioyl]oxy-oxidophosphoryl] phosphate?

The IUPAC name of [[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-sulfidophosphinothioyl]oxy-oxidophosphoryl] phosphate (CID 137279646) is [[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-sulfidophosphinothioyl]oxy-oxidophosphoryl] phosphate.

What is the SMILES notation for [[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-sulfidophosphinothioyl]oxy-oxidophosphoryl] phosphate?

The canonical SMILES for [[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-sulfidophosphinothioyl]oxy-oxidophosphoryl] phosphate is Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=S)([S-])OP(=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1.

What is the InChIKey of [[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-sulfidophosphinothioyl]oxy-oxidophosphoryl] phosphate?

The InChIKey is KEXPLTPUOCOSNM-UUOKFMHZSA-J. The full InChI is InChI=1S/C10H16N5O12P3S2/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(25-9)1-24-30(31,32)27-29(22,23)26-28(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H,31,32)(H2,19,20,21)(H3,11,13,14,18)/p-4/t3-,5-,6-,9-/m1/s1.

What are the key properties of [[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-sulfidophosphinothioyl]oxy-oxidophosphoryl] phosphate?

[[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-sulfidophosphinothioyl]oxy-oxidophosphoryl] phosphate has a molecular weight of 551.29 g/mol, XLogP of -3.56, 8 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-sulfidophosphinothioyl]oxy-oxidophosphoryl] phosphate is sourced from PubChem (CID 137279646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).