[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxymethyl-[[hydroxy(sulfanyl)phosphoryl]oxymethyl]phosphinic acid

C12H20N5O11P3S2 — CID 177468365

About [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxymethyl-[[hydroxy(sulfanyl)phosphoryl]oxymethyl]phosphinic acid

[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxymethyl-[[hydroxy(sulfanyl)phosphoryl]oxymethyl]phosphinic acid (PubChem CID 177468365) has the molecular formula C12H20N5O11P3S2 and a molecular weight of 567.37 g/mol. Its IUPAC name is [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxymethyl-[[hydroxy(sulfanyl)phosphoryl]oxymethyl]phosphinic acid.

Molecular Properties

• Compound Name: [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxymethyl-[[hydroxy(sulfanyl)phosphoryl]oxymethyl]phosphinic acid
• PubChem CID: 177468365
• Molecular Formula: C12H20N5O11P3S2
• Molecular Weight: 567.37 g/mol
• Exact Mass: 566.98
• IUPAC Name: [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxymethyl-[[hydroxy(sulfanyl)phosphoryl]oxymethyl]phosphinic acid
• SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(O)(=S)OCP(=O)(O)COP(=O)(O)S)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C12H20N5O11P3S2/c13-10-7-11(15-2-14-10)17(3-16-7)12-9(19)8(18)6(28-12)1-25-31(24,33)27-5-29(20,21)4-26-30(22,23)32/h2-3,6,8-9,12,18-19H,1,4-5H2,(H,20,21)(H,24,33)(H2,13,14,15)(H2,22,23,32)/t6-,8-,9-,12-,31?/m1/s1
• InChIKey: MHBILXGLKLKAON-ODOFCFNBSA-N
• XLogP: -0.49
• TPSA: 241.83 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	567.37
LogP ≤ 5	-0.49
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxymethyl-[[hydroxy(sulfanyl)phosphoryl]oxymethyl]phosphinic acid?

The IUPAC name of [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxymethyl-[[hydroxy(sulfanyl)phosphoryl]oxymethyl]phosphinic acid (CID 177468365) is [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxymethyl-[[hydroxy(sulfanyl)phosphoryl]oxymethyl]phosphinic acid.

What is the SMILES notation for [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxymethyl-[[hydroxy(sulfanyl)phosphoryl]oxymethyl]phosphinic acid?

The canonical SMILES for [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxymethyl-[[hydroxy(sulfanyl)phosphoryl]oxymethyl]phosphinic acid is Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(O)(=S)OCP(=O)(O)COP(=O)(O)S)[C@@H](O)[C@H]1O.

What is the InChIKey of [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxymethyl-[[hydroxy(sulfanyl)phosphoryl]oxymethyl]phosphinic acid?

The InChIKey is MHBILXGLKLKAON-ODOFCFNBSA-N. The full InChI is InChI=1S/C12H20N5O11P3S2/c13-10-7-11(15-2-14-10)17(3-16-7)12-9(19)8(18)6(28-12)1-25-31(24,33)27-5-29(20,21)4-26-30(22,23)32/h2-3,6,8-9,12,18-19H,1,4-5H2,(H,20,21)(H,24,33)(H2,13,14,15)(H2,22,23,32)/t6-,8-,9-,12-,31?/m1/s1.

What are the key properties of [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxymethyl-[[hydroxy(sulfanyl)phosphoryl]oxymethyl]phosphinic acid?

[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxymethyl-[[hydroxy(sulfanyl)phosphoryl]oxymethyl]phosphinic acid has a molecular weight of 567.37 g/mol, XLogP of -0.49, 10 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxymethyl-[[hydroxy(sulfanyl)phosphoryl]oxymethyl]phosphinic acid is sourced from PubChem (CID 177468365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).