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-(2-hydroxy-4-methylpentan-2-yl)triazol-1-yl]methyl]oxan-2-yl] phosphate

C24H36N8Na2O16P2 — CID 135860718

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-(2-hydroxy-4-methylpentan-2-yl)triazol-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-(2-hydroxy-4-methylpentan-2-yl)triazol-1-yl]methyl]oxan-2-yl] phosphate (PubChem CID 135860718) has the molecular formula C24H36N8Na2O16P2 and a molecular weight of 800.52 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-(2-hydroxy-4-methylpentan-2-yl)triazol-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-(2-hydroxy-4-methylpentan-2-yl)triazol-1-yl]methyl]oxan-2-yl] phosphate
• PubChem CID: 135860718
• Molecular Formula: C24H36N8Na2O16P2
• Molecular Weight: 800.52 g/mol
• Exact Mass: 800.15
• 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-(2-hydroxy-4-methylpentan-2-yl)triazol-1-yl]methyl]oxan-2-yl] phosphate
• SMILES: CC(C)CC(C)(O)c1cn(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/C24H38N8O16P2.2Na/c1-9(2)4-24(3,39)12-6-31(30-29-12)5-10-14(33)16(35)18(37)22(46-10)47-50(42,43)48-49(40,41)44-7-11-15(34)17(36)21(45-11)32-8-26-13-19(32)27-23(25)28-20(13)38;;/h6,8-11,14-18,21-22,33-37,39H,4-5,7H2,1-3H3,(H,40,41)(H,42,43)(H3,25,27,28,38);;/q;2*+1/p-2/t10-,11+,14+,15+,16+,17+,18-,21+,22+,24?;;/m0../s1
• InChIKey: HIVRZCKTMXRRJD-KWKHEOGHSA-L
• XLogP: -10.33
• TPSA: 368.09 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 23
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	800.52
LogP ≤ 5	-10.33
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'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-(2-hydroxy-4-methylpentan-2-yl)triazol-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-(2-hydroxy-4-methylpentan-2-yl)triazol-1-yl]methyl]oxan-2-yl] phosphate (CID 135860718) 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-(2-hydroxy-4-methylpentan-2-yl)triazol-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-(2-hydroxy-4-methylpentan-2-yl)triazol-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-(2-hydroxy-4-methylpentan-2-yl)triazol-1-yl]methyl]oxan-2-yl] phosphate is CC(C)CC(C)(O)c1cn(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-(2-hydroxy-4-methylpentan-2-yl)triazol-1-yl]methyl]oxan-2-yl] phosphate?

The InChIKey is HIVRZCKTMXRRJD-KWKHEOGHSA-L. The full InChI is InChI=1S/C24H38N8O16P2.2Na/c1-9(2)4-24(3,39)12-6-31(30-29-12)5-10-14(33)16(35)18(37)22(46-10)47-50(42,43)48-49(40,41)44-7-11-15(34)17(36)21(45-11)32-8-26-13-19(32)27-23(25)28-20(13)38;;/h6,8-11,14-18,21-22,33-37,39H,4-5,7H2,1-3H3,(H,40,41)(H,42,43)(H3,25,27,28,38);;/q;2*+1/p-2/t10-,11+,14+,15+,16+,17+,18-,21+,22+,24?;;/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-(2-hydroxy-4-methylpentan-2-yl)triazol-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-(2-hydroxy-4-methylpentan-2-yl)triazol-1-yl]methyl]oxan-2-yl] phosphate has a molecular weight of 800.52 g/mol, XLogP of -10.33, 13 rotatable bonds, 8 hydrogen bond donors, and 23 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-(2-hydroxy-4-methylpentan-2-yl)triazol-1-yl]methyl]oxan-2-yl] phosphate is sourced from PubChem (CID 135860718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).