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)-6-[(4-butyltriazol-1-yl)methyl]-3,4,5-trihydroxyoxan-2-yl] phosphate

C22H32N8Na2O15P2 — CID 135860659

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)-6-[(4-butyltriazol-1-yl)methyl]-3,4,5-trihydroxyoxan-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)-6-[(4-butyltriazol-1-yl)methyl]-3,4,5-trihydroxyoxan-2-yl] phosphate (PubChem CID 135860659) has the molecular formula C22H32N8Na2O15P2 and a molecular weight of 756.47 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)-6-[(4-butyltriazol-1-yl)methyl]-3,4,5-trihydroxyoxan-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)-6-[(4-butyltriazol-1-yl)methyl]-3,4,5-trihydroxyoxan-2-yl] phosphate
• PubChem CID: 135860659
• Molecular Formula: C22H32N8Na2O15P2
• Molecular Weight: 756.47 g/mol
• Exact Mass: 756.13
• 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)-6-[(4-butyltriazol-1-yl)methyl]-3,4,5-trihydroxyoxan-2-yl] phosphate
• SMILES: CCCCc1cn(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/C22H34N8O15P2.2Na/c1-2-3-4-9-5-29(28-27-9)6-10-13(31)15(33)17(35)21(43-10)44-47(39,40)45-46(37,38)41-7-11-14(32)16(34)20(42-11)30-8-24-12-18(30)25-22(23)26-19(12)36;;/h5,8,10-11,13-17,20-21,31-35H,2-4,6-7H2,1H3,(H,37,38)(H,39,40)(H3,23,25,26,36);;/q;2*+1/p-2/t10-,11+,13+,14+,15+,16+,17-,20+,21+;;/m0../s1
• InChIKey: TZLMCHZBMBFEQR-STKJWITFSA-L
• XLogP: -10.24
• TPSA: 347.86 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 22
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	756.47
LogP ≤ 5	-10.24
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	22

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)-6-[(4-butyltriazol-1-yl)methyl]-3,4,5-trihydroxyoxan-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)-6-[(4-butyltriazol-1-yl)methyl]-3,4,5-trihydroxyoxan-2-yl] phosphate (CID 135860659) 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)-6-[(4-butyltriazol-1-yl)methyl]-3,4,5-trihydroxyoxan-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)-6-[(4-butyltriazol-1-yl)methyl]-3,4,5-trihydroxyoxan-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)-6-[(4-butyltriazol-1-yl)methyl]-3,4,5-trihydroxyoxan-2-yl] phosphate is CCCCc1cn(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)-6-[(4-butyltriazol-1-yl)methyl]-3,4,5-trihydroxyoxan-2-yl] phosphate?

The InChIKey is TZLMCHZBMBFEQR-STKJWITFSA-L. The full InChI is InChI=1S/C22H34N8O15P2.2Na/c1-2-3-4-9-5-29(28-27-9)6-10-13(31)15(33)17(35)21(43-10)44-47(39,40)45-46(37,38)41-7-11-14(32)16(34)20(42-11)30-8-24-12-18(30)25-22(23)26-19(12)36;;/h5,8,10-11,13-17,20-21,31-35H,2-4,6-7H2,1H3,(H,37,38)(H,39,40)(H3,23,25,26,36);;/q;2*+1/p-2/t10-,11+,13+,14+,15+,16+,17-,20+,21+;;/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)-6-[(4-butyltriazol-1-yl)methyl]-3,4,5-trihydroxyoxan-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)-6-[(4-butyltriazol-1-yl)methyl]-3,4,5-trihydroxyoxan-2-yl] phosphate has a molecular weight of 756.47 g/mol, XLogP of -10.24, 13 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)-6-[(4-butyltriazol-1-yl)methyl]-3,4,5-trihydroxyoxan-2-yl] phosphate is sourced from PubChem (CID 135860659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).