[[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate

C10H16N5O13P3S — CID 135618677

About [[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate

[[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate (PubChem CID 135618677) has the molecular formula C10H16N5O13P3S and a molecular weight of 539.25 g/mol. Its IUPAC name is [[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate
• PubChem CID: 135618677
• Molecular Formula: C10H16N5O13P3S
• Molecular Weight: 539.25 g/mol
• Exact Mass: 538.97
• IUPAC Name: [[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate
• SMILES: Nc1nc2c(ncn2C2OC(COP(O)(=S)OP(=O)(O)OP(=O)(O)O)C(O)C2O)c(=O)[nH]1
• InChI: InChI=1S/C10H16N5O13P3S/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(26-9)1-25-31(24,32)28-30(22,23)27-29(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H,24,32)(H2,19,20,21)(H3,11,13,14,18)
• InChIKey: YRUWXBKVSXSSGS-UHFFFAOYSA-N
• XLogP: -2.22
• TPSA: 282.03 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	539.25
LogP ≤ 5	-2.22
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate?

The IUPAC name of [[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate (CID 135618677) is [[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate.

What is the SMILES notation for [[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate?

The canonical SMILES for [[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate is Nc1nc2c(ncn2C2OC(COP(O)(=S)OP(=O)(O)OP(=O)(O)O)C(O)C2O)c(=O)[nH]1.

What is the InChIKey of [[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate?

The InChIKey is YRUWXBKVSXSSGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N5O13P3S/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(26-9)1-25-31(24,32)28-30(22,23)27-29(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H,24,32)(H2,19,20,21)(H3,11,13,14,18).

What are the key properties of [[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate?

[[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate has a molecular weight of 539.25 g/mol, XLogP of -2.22, 8 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate is sourced from PubChem (CID 135618677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).