disodium;[(4-acetyloxy-3,5-dihydroxyoxolan-2-yl)methoxy-oxidophosphoryl] [5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate

C17H23N5Na2O15P2 — CID 131637106

About disodium;[(4-acetyloxy-3,5-dihydroxyoxolan-2-yl)methoxy-oxidophosphoryl] [5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate

disodium;[(4-acetyloxy-3,5-dihydroxyoxolan-2-yl)methoxy-oxidophosphoryl] [5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate (PubChem CID 131637106) has the molecular formula C17H23N5Na2O15P2 and a molecular weight of 645.32 g/mol. Its IUPAC name is disodium;[(4-acetyloxy-3,5-dihydroxyoxolan-2-yl)methoxy-oxidophosphoryl] [5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate.

Molecular Properties

• Compound Name: disodium;[(4-acetyloxy-3,5-dihydroxyoxolan-2-yl)methoxy-oxidophosphoryl] [5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
• PubChem CID: 131637106
• Molecular Formula: C17H23N5Na2O15P2
• Molecular Weight: 645.32 g/mol
• Exact Mass: 645.05
• IUPAC Name: disodium;[(4-acetyloxy-3,5-dihydroxyoxolan-2-yl)methoxy-oxidophosphoryl] [5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
• SMILES: CC(=O)OC1C(O)OC(COP(=O)([O-])OP(=O)([O-])OCC2OC(n3cnc4c(N)ncnc43)C(O)C2O)C1O.[Na+].[Na+]
• InChI: InChI=1S/C17H25N5O15P2.2Na/c1-6(23)34-13-11(25)8(36-17(13)27)3-33-39(30,31)37-38(28,29)32-2-7-10(24)12(26)16(35-7)22-5-21-9-14(18)19-4-20-15(9)22;;/h4-5,7-8,10-13,16-17,24-27H,2-3H2,1H3,(H,28,29)(H,30,31)(H2,18,19,20);;/q;2*+1/p-2
• InChIKey: DUBCNQAIVARUIX-UHFFFAOYSA-L
• XLogP: -9.97
• TPSA: 303.25 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.32
LogP ≤ 5	-9.97
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of disodium;[(4-acetyloxy-3,5-dihydroxyoxolan-2-yl)methoxy-oxidophosphoryl] [5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate?

The IUPAC name of disodium;[(4-acetyloxy-3,5-dihydroxyoxolan-2-yl)methoxy-oxidophosphoryl] [5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate (CID 131637106) is disodium;[(4-acetyloxy-3,5-dihydroxyoxolan-2-yl)methoxy-oxidophosphoryl] [5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate.

What is the SMILES notation for disodium;[(4-acetyloxy-3,5-dihydroxyoxolan-2-yl)methoxy-oxidophosphoryl] [5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate?

The canonical SMILES for disodium;[(4-acetyloxy-3,5-dihydroxyoxolan-2-yl)methoxy-oxidophosphoryl] [5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate is CC(=O)OC1C(O)OC(COP(=O)([O-])OP(=O)([O-])OCC2OC(n3cnc4c(N)ncnc43)C(O)C2O)C1O.[Na+].[Na+].

What is the InChIKey of disodium;[(4-acetyloxy-3,5-dihydroxyoxolan-2-yl)methoxy-oxidophosphoryl] [5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate?

The InChIKey is DUBCNQAIVARUIX-UHFFFAOYSA-L. The full InChI is InChI=1S/C17H25N5O15P2.2Na/c1-6(23)34-13-11(25)8(36-17(13)27)3-33-39(30,31)37-38(28,29)32-2-7-10(24)12(26)16(35-7)22-5-21-9-14(18)19-4-20-15(9)22;;/h4-5,7-8,10-13,16-17,24-27H,2-3H2,1H3,(H,28,29)(H,30,31)(H2,18,19,20);;/q;2*+1/p-2.

What are the key properties of disodium;[(4-acetyloxy-3,5-dihydroxyoxolan-2-yl)methoxy-oxidophosphoryl] [5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate?

disodium;[(4-acetyloxy-3,5-dihydroxyoxolan-2-yl)methoxy-oxidophosphoryl] [5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate has a molecular weight of 645.32 g/mol, XLogP of -9.97, 10 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;[(4-acetyloxy-3,5-dihydroxyoxolan-2-yl)methoxy-oxidophosphoryl] [5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate is sourced from PubChem (CID 131637106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).