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

C31H50N8Na2O15P2 — CID 135860668

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

disodium;[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-[(4-tridecyltriazol-1-yl)methyl]oxan-2-yl] phosphate (PubChem CID 135860668) has the molecular formula C31H50N8Na2O15P2 and a molecular weight of 882.71 g/mol. Its IUPAC name is disodium;[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-[(4-tridecyltriazol-1-yl)methyl]oxan-2-yl] phosphate.

Molecular Properties

• Compound Name: disodium;[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-[(4-tridecyltriazol-1-yl)methyl]oxan-2-yl] phosphate
• PubChem CID: 135860668
• Molecular Formula: C31H50N8Na2O15P2
• Molecular Weight: 882.71 g/mol
• Exact Mass: 882.27
• IUPAC Name: disodium;[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-[(4-tridecyltriazol-1-yl)methyl]oxan-2-yl] phosphate
• SMILES: CCCCCCCCCCCCCc1cn(C[C@@H]2O[C@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H](O)[C@@H]2O)nn1.[Na+].[Na+]
• InChI: InChI=1S/C31H52N8O15P2.2Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-18-14-38(37-36-18)15-19-22(40)24(42)26(44)30(52-19)53-56(48,49)54-55(46,47)50-16-20-23(41)25(43)29(51-20)39-17-33-21-27(39)34-31(32)35-28(21)45;;/h14,17,19-20,22-26,29-30,40-44H,2-13,15-16H2,1H3,(H,46,47)(H,48,49)(H3,32,34,35,45);;/q;2*+1/p-2/t19-,20+,22+,23+,24+,25+,26-,29+,30+;;/m0../s1
• InChIKey: SRJUNMXUFUZCGL-NKGZGHRVSA-L
• XLogP: -6.73
• TPSA: 347.86 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 22
• Rotatable Bonds: 22
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	882.71
LogP ≤ 5	-6.73
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of disodium;[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-[(4-tridecyltriazol-1-yl)methyl]oxan-2-yl] phosphate (CID 135860668) is disodium;[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-[(4-tridecyltriazol-1-yl)methyl]oxan-2-yl] phosphate.

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

The canonical SMILES for disodium;[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-[(4-tridecyltriazol-1-yl)methyl]oxan-2-yl] phosphate is CCCCCCCCCCCCCc1cn(C[C@@H]2O[C@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H](O)[C@@H]2O)nn1.[Na+].[Na+].

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

The InChIKey is SRJUNMXUFUZCGL-NKGZGHRVSA-L. The full InChI is InChI=1S/C31H52N8O15P2.2Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-18-14-38(37-36-18)15-19-22(40)24(42)26(44)30(52-19)53-56(48,49)54-55(46,47)50-16-20-23(41)25(43)29(51-20)39-17-33-21-27(39)34-31(32)35-28(21)45;;/h14,17,19-20,22-26,29-30,40-44H,2-13,15-16H2,1H3,(H,46,47)(H,48,49)(H3,32,34,35,45);;/q;2*+1/p-2/t19-,20+,22+,23+,24+,25+,26-,29+,30+;;/m0../s1.

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

disodium;[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-[(4-tridecyltriazol-1-yl)methyl]oxan-2-yl] phosphate has a molecular weight of 882.71 g/mol, XLogP of -6.73, 22 rotatable bonds, 7 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-[(4-tridecyltriazol-1-yl)methyl]oxan-2-yl] phosphate is sourced from PubChem (CID 135860668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).