[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-[2-(2-nitrophenyl)ethoxy]phosphoryl] hydrogen phosphate

C18H23N6O15P3 — CID 87827636

IUPAC[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-[2-(2-nitrophenyl)ethoxy]phosphoryl] hydrogen phosphate
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OCCc2ccccc2[N+](=O)[O-])[C@@H](O)[C@H]1O
InChIInChI=1S/C18H23N6O15P3/c19-16-13-17(21-8-20-16)23(9-22-13)18-15(26)14(25)12(37-18)7-36-41(31,32)39-42(33,34)38-40(29,30)35-6-5-10-3-1-2-4-11(10)24(27)28/h1-4,8-9,12,14-15,18,25-26H,5-7H2,(H,29,30)(H,31,32)(H,33,34)(H2,19,20,21)/t12-,14-,15-,18-/m1/s1
InChIKeyYJPWOFMSDJOAJL-SCFUHWHPSA-N
MW656.33 g/mol
LogP0.55
Rot. Bonds13

About [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-[2-(2-nitrophenyl)ethoxy]phosphoryl] hydrogen phosphate

[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-[2-(2-nitrophenyl)ethoxy]phosphoryl] hydrogen phosphate (PubChem CID 87827636) has the molecular formula C18H23N6O15P3 and a molecular weight of 656.33 g/mol. Its IUPAC name is [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-[2-(2-nitrophenyl)ethoxy]phosphoryl] hydrogen phosphate.

Molecular Properties

Compound Name[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-[2-(2-nitrophenyl)ethoxy]phosphoryl] hydrogen phosphate
PubChem CID87827636
Molecular FormulaC18H23N6O15P3
Molecular Weight656.33 g/mol
Exact Mass656.04
IUPAC Name[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-[2-(2-nitrophenyl)ethoxy]phosphoryl] hydrogen phosphate
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OCCc2ccccc2[N+](=O)[O-])[C@@H](O)[C@H]1O
InChIInChI=1S/C18H23N6O15P3/c19-16-13-17(21-8-20-16)23(9-22-13)18-15(26)14(25)12(37-18)7-36-41(31,32)39-42(33,34)38-40(29,30)35-6-5-10-3-1-2-4-11(10)24(27)28/h1-4,8-9,12,14-15,18,25-26H,5-7H2,(H,29,30)(H,31,32)(H,33,34)(H2,19,20,21)/t12-,14-,15-,18-/m1/s1
InChIKeyYJPWOFMSDJOAJL-SCFUHWHPSA-N
XLogP0.55
TPSA311.27 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500656.33
LogP ≤ 50.55
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

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'}

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Related Compounds

CID 172640163
CID 172640163
[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (3,4-dihydroxy-5-phenyloxolan-2-yl)methyl hydrogen phosphate
CID 57358508
[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 169494010
[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 16760274
[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
CID 174305706
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxyphosphoryl] hydrogen phosphate
CID 121487859
2-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyethyl acetate
CID 87347038
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl hydrogen phosphate;azane
CID 71681298
ATP (magnesium)
CID 171714189
CID 11593413
CID 11593413
zinc [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 11534300
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphate
CID 134977896

Frequently Asked Questions

What is the IUPAC name of [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-[2-(2-nitrophenyl)ethoxy]phosphoryl] hydrogen phosphate?
The IUPAC name of [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-[2-(2-nitrophenyl)ethoxy]phosphoryl] hydrogen phosphate (CID 87827636) is [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-[2-(2-nitrophenyl)ethoxy]phosphoryl] hydrogen phosphate.
What is the SMILES notation for [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-[2-(2-nitrophenyl)ethoxy]phosphoryl] hydrogen phosphate?
The canonical SMILES for [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-[2-(2-nitrophenyl)ethoxy]phosphoryl] hydrogen phosphate is Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OCCc2ccccc2[N+](=O)[O-])[C@@H](O)[C@H]1O.
What is the InChIKey of [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-[2-(2-nitrophenyl)ethoxy]phosphoryl] hydrogen phosphate?
The InChIKey is YJPWOFMSDJOAJL-SCFUHWHPSA-N. The full InChI is InChI=1S/C18H23N6O15P3/c19-16-13-17(21-8-20-16)23(9-22-13)18-15(26)14(25)12(37-18)7-36-41(31,32)39-42(33,34)38-40(29,30)35-6-5-10-3-1-2-4-11(10)24(27)28/h1-4,8-9,12,14-15,18,25-26H,5-7H2,(H,29,30)(H,31,32)(H,33,34)(H2,19,20,21)/t12-,14-,15-,18-/m1/s1.
What are the key properties of [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-[2-(2-nitrophenyl)ethoxy]phosphoryl] hydrogen phosphate?
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-[2-(2-nitrophenyl)ethoxy]phosphoryl] hydrogen phosphate has a molecular weight of 656.33 g/mol, XLogP of 0.55, 13 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-[2-(2-nitrophenyl)ethoxy]phosphoryl] hydrogen phosphate is sourced from PubChem (CID 87827636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).