[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] diphenyl phosphate

C22H23N5O9P2S — CID 101035340

About [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] diphenyl phosphate

[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] diphenyl phosphate (PubChem CID 101035340) has the molecular formula C22H23N5O9P2S and a molecular weight of 595.47 g/mol. Its IUPAC name is [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] diphenyl phosphate.

Molecular Properties

• Compound Name: [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] diphenyl phosphate
• PubChem CID: 101035340
• Molecular Formula: C22H23N5O9P2S
• Molecular Weight: 595.47 g/mol
• Exact Mass: 595.07
• IUPAC Name: [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] diphenyl phosphate
• SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(O)(=S)OP(=O)(Oc2ccccc2)Oc2ccccc2)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C22H23N5O9P2S/c23-20-17-21(25-12-24-20)27(13-26-17)22-19(29)18(28)16(33-22)11-32-38(31,39)36-37(30,34-14-7-3-1-4-8-14)35-15-9-5-2-6-10-15/h1-10,12-13,16,18-19,22,28-29H,11H2,(H,31,39)(H2,23,24,25)/t16-,18-,19-,22-,38?/m1/s1
• InChIKey: PFZFXIPCOMACOV-QDNVVNCNSA-N
• XLogP: 2.54
• TPSA: 193.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.47
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	4
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 [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] diphenyl phosphate?

The IUPAC name of [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] diphenyl phosphate (CID 101035340) is [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] diphenyl phosphate.

What is the SMILES notation for [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] diphenyl phosphate?

The canonical SMILES for [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] diphenyl phosphate is Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(O)(=S)OP(=O)(Oc2ccccc2)Oc2ccccc2)[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] diphenyl phosphate?

The InChIKey is PFZFXIPCOMACOV-QDNVVNCNSA-N. The full InChI is InChI=1S/C22H23N5O9P2S/c23-20-17-21(25-12-24-20)27(13-26-17)22-19(29)18(28)16(33-22)11-32-38(31,39)36-37(30,34-14-7-3-1-4-8-14)35-15-9-5-2-6-10-15/h1-10,12-13,16,18-19,22,28-29H,11H2,(H,31,39)(H2,23,24,25)/t16-,18-,19-,22-,38?/m1/s1.

What are the key properties of [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] diphenyl phosphate?

[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] diphenyl phosphate has a molecular weight of 595.47 g/mol, XLogP of 2.54, 10 rotatable bonds, 4 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] diphenyl phosphate is sourced from PubChem (CID 101035340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).