disodium;[[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [3,4,5-trihydroxy-6-[(4-methylphenyl)sulfonylsulfanylmethyl]oxan-2-yl] phosphate

C23H29N5Na2O17P2S2 — CID 158322428

About disodium;[[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [3,4,5-trihydroxy-6-[(4-methylphenyl)sulfonylsulfanylmethyl]oxan-2-yl] phosphate

disodium;[[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [3,4,5-trihydroxy-6-[(4-methylphenyl)sulfonylsulfanylmethyl]oxan-2-yl] phosphate (PubChem CID 158322428) has the molecular formula C23H29N5Na2O17P2S2 and a molecular weight of 819.56 g/mol. Its IUPAC name is disodium;[[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [3,4,5-trihydroxy-6-[(4-methylphenyl)sulfonylsulfanylmethyl]oxan-2-yl] phosphate.

Molecular Properties

• Compound Name: disodium;[[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [3,4,5-trihydroxy-6-[(4-methylphenyl)sulfonylsulfanylmethyl]oxan-2-yl] phosphate
• PubChem CID: 158322428
• Molecular Formula: C23H29N5Na2O17P2S2
• Molecular Weight: 819.56 g/mol
• Exact Mass: 819.03
• IUPAC Name: disodium;[[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [3,4,5-trihydroxy-6-[(4-methylphenyl)sulfonylsulfanylmethyl]oxan-2-yl] phosphate
• SMILES: Cc1ccc(S(=O)(=O)SCC2OC(OP(=O)([O-])OP(=O)([O-])OCC3OC(n4cnc5c(=O)[nH]c(N)nc54)C(O)C3O)C(O)C(O)C2O)cc1.[Na+].[Na+]
• InChI: InChI=1S/C23H31N5O17P2S2.2Na/c1-9-2-4-10(5-3-9)49(39,40)48-7-12-15(30)16(31)18(33)22(43-12)44-47(37,38)45-46(35,36)41-6-11-14(29)17(32)21(42-11)28-8-25-13-19(28)26-23(24)27-20(13)34;;/h2-5,8,11-12,14-18,21-22,29-33H,6-7H2,1H3,(H,35,36)(H,37,38)(H3,24,26,27,34);;/q;2*+1/p-2
• InChIKey: RSUMWQDJFKCKLP-UHFFFAOYSA-L
• XLogP: -9.45
• TPSA: 351.29 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 22
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	819.56
LogP ≤ 5	-9.45
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of disodium;[[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [3,4,5-trihydroxy-6-[(4-methylphenyl)sulfonylsulfanylmethyl]oxan-2-yl] phosphate?

The IUPAC name of disodium;[[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [3,4,5-trihydroxy-6-[(4-methylphenyl)sulfonylsulfanylmethyl]oxan-2-yl] phosphate (CID 158322428) is disodium;[[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [3,4,5-trihydroxy-6-[(4-methylphenyl)sulfonylsulfanylmethyl]oxan-2-yl] phosphate.

What is the SMILES notation for disodium;[[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [3,4,5-trihydroxy-6-[(4-methylphenyl)sulfonylsulfanylmethyl]oxan-2-yl] phosphate?

The canonical SMILES for disodium;[[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [3,4,5-trihydroxy-6-[(4-methylphenyl)sulfonylsulfanylmethyl]oxan-2-yl] phosphate is Cc1ccc(S(=O)(=O)SCC2OC(OP(=O)([O-])OP(=O)([O-])OCC3OC(n4cnc5c(=O)[nH]c(N)nc54)C(O)C3O)C(O)C(O)C2O)cc1.[Na+].[Na+].

What is the InChIKey of disodium;[[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [3,4,5-trihydroxy-6-[(4-methylphenyl)sulfonylsulfanylmethyl]oxan-2-yl] phosphate?

The InChIKey is RSUMWQDJFKCKLP-UHFFFAOYSA-L. The full InChI is InChI=1S/C23H31N5O17P2S2.2Na/c1-9-2-4-10(5-3-9)49(39,40)48-7-12-15(30)16(31)18(33)22(43-12)44-47(37,38)45-46(35,36)41-6-11-14(29)17(32)21(42-11)28-8-25-13-19(28)26-23(24)27-20(13)34;;/h2-5,8,11-12,14-18,21-22,29-33H,6-7H2,1H3,(H,35,36)(H,37,38)(H3,24,26,27,34);;/q;2*+1/p-2.

What are the key properties of disodium;[[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [3,4,5-trihydroxy-6-[(4-methylphenyl)sulfonylsulfanylmethyl]oxan-2-yl] phosphate?

disodium;[[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [3,4,5-trihydroxy-6-[(4-methylphenyl)sulfonylsulfanylmethyl]oxan-2-yl] phosphate has a molecular weight of 819.56 g/mol, XLogP of -9.45, 12 rotatable bonds, 7 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;[[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [3,4,5-trihydroxy-6-[(4-methylphenyl)sulfonylsulfanylmethyl]oxan-2-yl] phosphate is sourced from PubChem (CID 158322428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).