disodium;[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-hydroxyphosphoryl] 1-(2-nitrophenyl)ethyl phosphate

C18H21N6Na2O15P3 — CID 171375487

About disodium;[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-hydroxyphosphoryl] 1-(2-nitrophenyl)ethyl phosphate

disodium;[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-hydroxyphosphoryl] 1-(2-nitrophenyl)ethyl phosphate (PubChem CID 171375487) has the molecular formula C18H21N6Na2O15P3 and a molecular weight of 700.29 g/mol. Its IUPAC name is disodium;[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-hydroxyphosphoryl] 1-(2-nitrophenyl)ethyl phosphate.

Molecular Properties

• Compound Name: disodium;[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-hydroxyphosphoryl] 1-(2-nitrophenyl)ethyl phosphate
• PubChem CID: 171375487
• Molecular Formula: C18H21N6Na2O15P3
• Molecular Weight: 700.29 g/mol
• Exact Mass: 700.01
• IUPAC Name: disodium;[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-hydroxyphosphoryl] 1-(2-nitrophenyl)ethyl phosphate
• SMILES: CC(OP(=O)([O-])OP(=O)(O)OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)c1ccccc1[N+](=O)[O-].[Na+].[Na+]
• InChI: InChI=1S/C18H23N6O15P3.2Na/c1-9(10-4-2-3-5-11(10)24(27)28)37-41(31,32)39-42(33,34)38-40(29,30)35-6-12-14(25)15(26)18(36-12)23-8-22-13-16(19)20-7-21-17(13)23;;/h2-5,7-9,12,14-15,18,25-26H,6H2,1H3,(H,29,30)(H,31,32)(H,33,34)(H2,19,20,21);;/q;2*+1/p-2/t9?,12-,14-,15-,18-;;/m1../s1
• InChIKey: DWGOHIKVVKFGGU-DZHDPEGHSA-L
• XLogP: -6.19
• TPSA: 316.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.29
LogP ≤ 5	-6.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of disodium;[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-hydroxyphosphoryl] 1-(2-nitrophenyl)ethyl phosphate?

The IUPAC name of disodium;[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-hydroxyphosphoryl] 1-(2-nitrophenyl)ethyl phosphate (CID 171375487) is disodium;[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-hydroxyphosphoryl] 1-(2-nitrophenyl)ethyl phosphate.

What is the SMILES notation for disodium;[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-hydroxyphosphoryl] 1-(2-nitrophenyl)ethyl phosphate?

The canonical SMILES for disodium;[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-hydroxyphosphoryl] 1-(2-nitrophenyl)ethyl phosphate is CC(OP(=O)([O-])OP(=O)(O)OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)c1ccccc1[N+](=O)[O-].[Na+].[Na+].

What is the InChIKey of disodium;[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-hydroxyphosphoryl] 1-(2-nitrophenyl)ethyl phosphate?

The InChIKey is DWGOHIKVVKFGGU-DZHDPEGHSA-L. The full InChI is InChI=1S/C18H23N6O15P3.2Na/c1-9(10-4-2-3-5-11(10)24(27)28)37-41(31,32)39-42(33,34)38-40(29,30)35-6-12-14(25)15(26)18(36-12)23-8-22-13-16(19)20-7-21-17(13)23;;/h2-5,7-9,12,14-15,18,25-26H,6H2,1H3,(H,29,30)(H,31,32)(H,33,34)(H2,19,20,21);;/q;2*+1/p-2/t9?,12-,14-,15-,18-;;/m1../s1.

What are the key properties of disodium;[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-hydroxyphosphoryl] 1-(2-nitrophenyl)ethyl phosphate?

disodium;[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-hydroxyphosphoryl] 1-(2-nitrophenyl)ethyl phosphate has a molecular weight of 700.29 g/mol, XLogP of -6.19, 12 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-hydroxyphosphoryl] 1-(2-nitrophenyl)ethyl phosphate is sourced from PubChem (CID 171375487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).