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-octyltriazol-1-yl)methyl]oxan-2-yl] phosphate

C26H40N8Na2O15P2 — CID 135860664

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-octyltriazol-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-octyltriazol-1-yl)methyl]oxan-2-yl] phosphate (PubChem CID 135860664) has the molecular formula C26H40N8Na2O15P2 and a molecular weight of 812.57 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-octyltriazol-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-octyltriazol-1-yl)methyl]oxan-2-yl] phosphate
• PubChem CID: 135860664
• Molecular Formula: C26H40N8Na2O15P2
• Molecular Weight: 812.57 g/mol
• Exact Mass: 812.19
• 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-octyltriazol-1-yl)methyl]oxan-2-yl] phosphate
• SMILES: CCCCCCCCc1cn(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/C26H42N8O15P2.2Na/c1-2-3-4-5-6-7-8-13-9-33(32-31-13)10-14-17(35)19(37)21(39)25(47-14)48-51(43,44)49-50(41,42)45-11-15-18(36)20(38)24(46-15)34-12-28-16-22(34)29-26(27)30-23(16)40;;/h9,12,14-15,17-21,24-25,35-39H,2-8,10-11H2,1H3,(H,41,42)(H,43,44)(H3,27,29,30,40);;/q;2*+1/p-2/t14-,15+,17+,18+,19+,20+,21-,24+,25+;;/m0../s1
• InChIKey: GOSVULCTOUQMDF-ZYVYRNMJSA-L
• XLogP: -8.68
• TPSA: 347.86 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 22
• Rotatable Bonds: 17
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	812.57
LogP ≤ 5	-8.68
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-octyltriazol-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-octyltriazol-1-yl)methyl]oxan-2-yl] phosphate (CID 135860664) 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-octyltriazol-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-octyltriazol-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-octyltriazol-1-yl)methyl]oxan-2-yl] phosphate is CCCCCCCCc1cn(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-octyltriazol-1-yl)methyl]oxan-2-yl] phosphate?

The InChIKey is GOSVULCTOUQMDF-ZYVYRNMJSA-L. The full InChI is InChI=1S/C26H42N8O15P2.2Na/c1-2-3-4-5-6-7-8-13-9-33(32-31-13)10-14-17(35)19(37)21(39)25(47-14)48-51(43,44)49-50(41,42)45-11-15-18(36)20(38)24(46-15)34-12-28-16-22(34)29-26(27)30-23(16)40;;/h9,12,14-15,17-21,24-25,35-39H,2-8,10-11H2,1H3,(H,41,42)(H,43,44)(H3,27,29,30,40);;/q;2*+1/p-2/t14-,15+,17+,18+,19+,20+,21-,24+,25+;;/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-octyltriazol-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-octyltriazol-1-yl)methyl]oxan-2-yl] phosphate has a molecular weight of 812.57 g/mol, XLogP of -8.68, 17 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-octyltriazol-1-yl)methyl]oxan-2-yl] phosphate is sourced from PubChem (CID 135860664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).