[(3S,5R)-5-(6-aminopurin-9-yl)-3-[[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-oxophosphaniumyl]oxyoxolan-2-yl]methoxy-hydroxy-oxophosphanium

C20H24N10O8P2+2 — CID 129102857

About [(3S,5R)-5-(6-aminopurin-9-yl)-3-[[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-oxophosphaniumyl]oxyoxolan-2-yl]methoxy-hydroxy-oxophosphanium

[(3S,5R)-5-(6-aminopurin-9-yl)-3-[[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-oxophosphaniumyl]oxyoxolan-2-yl]methoxy-hydroxy-oxophosphanium (PubChem CID 129102857) has the molecular formula C20H24N10O8P2+2 and a molecular weight of 594.42 g/mol. Its IUPAC name is [(3S,5R)-5-(6-aminopurin-9-yl)-3-[[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-oxophosphaniumyl]oxyoxolan-2-yl]methoxy-hydroxy-oxophosphanium.

Molecular Properties

• Compound Name: [(3S,5R)-5-(6-aminopurin-9-yl)-3-[[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-oxophosphaniumyl]oxyoxolan-2-yl]methoxy-hydroxy-oxophosphanium
• PubChem CID: 129102857
• Molecular Formula: C20H24N10O8P2+2
• Molecular Weight: 594.42 g/mol
• Exact Mass: 594.12
• IUPAC Name: [(3S,5R)-5-(6-aminopurin-9-yl)-3-[[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-oxophosphaniumyl]oxyoxolan-2-yl]methoxy-hydroxy-oxophosphanium
• SMILES: Nc1ncnc2c1ncn2[C@H]1C[C@H](O[P+](=O)OC[C@@H]2CC[C@H](n3cnc4c(N)ncnc43)O2)C(CO[P+](=O)O)O1
• InChI: InChI=1S/C20H23N10O8P2/c21-17-15-19(25-6-23-17)29(8-27-15)13-2-1-10(36-13)4-35-40(33)38-11-3-14(37-12(11)5-34-39(31)32)30-9-28-16-18(22)24-7-26-20(16)30/h6-14H,1-5H2,(H4-,21,22,23,24,25,26,31,32)/q+1/p+1/t10-,11-,12?,13+,14+/m0/s1
• InChIKey: ZYHGJKMEOKFLDR-JZWBPQTPSA-O
• XLogP: 1.52
• TPSA: 239.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.42
LogP ≤ 5	1.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3S,5R)-5-(6-aminopurin-9-yl)-3-[[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-oxophosphaniumyl]oxyoxolan-2-yl]methoxy-hydroxy-oxophosphanium?

The IUPAC name of [(3S,5R)-5-(6-aminopurin-9-yl)-3-[[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-oxophosphaniumyl]oxyoxolan-2-yl]methoxy-hydroxy-oxophosphanium (CID 129102857) is [(3S,5R)-5-(6-aminopurin-9-yl)-3-[[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-oxophosphaniumyl]oxyoxolan-2-yl]methoxy-hydroxy-oxophosphanium.

What is the SMILES notation for [(3S,5R)-5-(6-aminopurin-9-yl)-3-[[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-oxophosphaniumyl]oxyoxolan-2-yl]methoxy-hydroxy-oxophosphanium?

The canonical SMILES for [(3S,5R)-5-(6-aminopurin-9-yl)-3-[[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-oxophosphaniumyl]oxyoxolan-2-yl]methoxy-hydroxy-oxophosphanium is Nc1ncnc2c1ncn2[C@H]1C[C@H](O[P+](=O)OC[C@@H]2CC[C@H](n3cnc4c(N)ncnc43)O2)C(CO[P+](=O)O)O1.

What is the InChIKey of [(3S,5R)-5-(6-aminopurin-9-yl)-3-[[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-oxophosphaniumyl]oxyoxolan-2-yl]methoxy-hydroxy-oxophosphanium?

The InChIKey is ZYHGJKMEOKFLDR-JZWBPQTPSA-O. The full InChI is InChI=1S/C20H23N10O8P2/c21-17-15-19(25-6-23-17)29(8-27-15)13-2-1-10(36-13)4-35-40(33)38-11-3-14(37-12(11)5-34-39(31)32)30-9-28-16-18(22)24-7-26-20(16)30/h6-14H,1-5H2,(H4-,21,22,23,24,25,26,31,32)/q+1/p+1/t10-,11-,12?,13+,14+/m0/s1.

What are the key properties of [(3S,5R)-5-(6-aminopurin-9-yl)-3-[[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-oxophosphaniumyl]oxyoxolan-2-yl]methoxy-hydroxy-oxophosphanium?

[(3S,5R)-5-(6-aminopurin-9-yl)-3-[[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-oxophosphaniumyl]oxyoxolan-2-yl]methoxy-hydroxy-oxophosphanium has a molecular weight of 594.42 g/mol, XLogP of 1.52, 10 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,5R)-5-(6-aminopurin-9-yl)-3-[[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-oxophosphaniumyl]oxyoxolan-2-yl]methoxy-hydroxy-oxophosphanium is sourced from PubChem (CID 129102857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).