[hydroxy-[[(2R,5R)-3-hydroxy-5-[2-[(2-nitrophenyl)methylamino]-6-oxo-1H-purin-9-yl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate

C17H21N6O15P3 — CID 157259581

IUPAC[hydroxy-[[(2R,5R)-3-hydroxy-5-[2-[(2-nitrophenyl)methylamino]-6-oxo-1H-purin-9-yl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate
SMILESO=c1[nH]c(NCc2ccccc2[N+](=O)[O-])nc2c1ncn2[C@H]1CC(O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1
InChIInChI=1S/C17H21N6O15P3/c24-11-5-13(36-12(11)7-35-40(31,32)38-41(33,34)37-39(28,29)30)22-8-19-14-15(22)20-17(21-16(14)25)18-6-9-3-1-2-4-10(9)23(26)27/h1-4,8,11-13,24H,5-7H2,(H,31,32)(H,33,34)(H2,28,29,30)(H2,18,20,21,25)/t11?,12-,13-/m1/s1
InChIKeyQVEADVSHOUUABW-VFRRUGBOSA-N
MW642.30 g/mol
LogP0.63
Rot. Bonds12

About [hydroxy-[[(2R,5R)-3-hydroxy-5-[2-[(2-nitrophenyl)methylamino]-6-oxo-1H-purin-9-yl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate

[hydroxy-[[(2R,5R)-3-hydroxy-5-[2-[(2-nitrophenyl)methylamino]-6-oxo-1H-purin-9-yl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate (PubChem CID 157259581) has the molecular formula C17H21N6O15P3 and a molecular weight of 642.30 g/mol. Its IUPAC name is [hydroxy-[[(2R,5R)-3-hydroxy-5-[2-[(2-nitrophenyl)methylamino]-6-oxo-1H-purin-9-yl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[hydroxy-[[(2R,5R)-3-hydroxy-5-[2-[(2-nitrophenyl)methylamino]-6-oxo-1H-purin-9-yl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate
PubChem CID157259581
Molecular FormulaC17H21N6O15P3
Molecular Weight642.30 g/mol
Exact Mass642.03
IUPAC Name[hydroxy-[[(2R,5R)-3-hydroxy-5-[2-[(2-nitrophenyl)methylamino]-6-oxo-1H-purin-9-yl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate
SMILESO=c1[nH]c(NCc2ccccc2[N+](=O)[O-])nc2c1ncn2[C@H]1CC(O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1
InChIInChI=1S/C17H21N6O15P3/c24-11-5-13(36-12(11)7-35-40(31,32)38-41(33,34)37-39(28,29)30)22-8-19-14-15(22)20-17(21-16(14)25)18-6-9-3-1-2-4-10(9)23(26)27/h1-4,8,11-13,24H,5-7H2,(H,31,32)(H,33,34)(H2,28,29,30)(H2,18,20,21,25)/t11?,12-,13-/m1/s1
InChIKeyQVEADVSHOUUABW-VFRRUGBOSA-N
XLogP0.63
TPSA308.02 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500642.30
LogP ≤ 50.63
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

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'}

Analyze [hydroxy-[[(2R,5R)-3-hydroxy-5-[2-[(2-nitrophenyl)methylamino]-6-oxo-1H-purin-9-yl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[[(2R,3S,5R)-5-(2-(15N)azanyl-6-oxo-1H-purin-9-yl)-3-hydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 136814425
[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 174751949
[[(3R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 171699498
[[(3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 137226754
[(5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methyl phosphono hydrogen phosphate
CID 171382155
[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 135797841
azane;[5-[2-(ethylamino)-6-oxo-1H-purin-9-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 135505135
[[(2R,5R)-5-[4-amino-5-[(2-nitrophenyl)methoxymethyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 154007506
[[(2R,3R,5R)-5-[4-amino-5-[(2-nitrophenyl)methoxymethyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 89403058
[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-[5-methyl-3-[(2-nitrophenyl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate
CID 90775012
[[(2R,3R,5R)-5-(2,6-dioxo-3H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 99938005
9-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(prop-2-enylamino)-1H-purin-6-one;[hydroxy-[[(2R,3R,5R)-3-hydroxy-5-[6-oxo-2-(prop-2-enylamino)-1H-purin-9-yl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate;methylphosphane;trioxidanylperoxyperoxyphosphane
CID 159480814

Frequently Asked Questions

What is the IUPAC name of [hydroxy-[[(2R,5R)-3-hydroxy-5-[2-[(2-nitrophenyl)methylamino]-6-oxo-1H-purin-9-yl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [hydroxy-[[(2R,5R)-3-hydroxy-5-[2-[(2-nitrophenyl)methylamino]-6-oxo-1H-purin-9-yl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate (CID 157259581) is [hydroxy-[[(2R,5R)-3-hydroxy-5-[2-[(2-nitrophenyl)methylamino]-6-oxo-1H-purin-9-yl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for [hydroxy-[[(2R,5R)-3-hydroxy-5-[2-[(2-nitrophenyl)methylamino]-6-oxo-1H-purin-9-yl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [hydroxy-[[(2R,5R)-3-hydroxy-5-[2-[(2-nitrophenyl)methylamino]-6-oxo-1H-purin-9-yl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate is O=c1[nH]c(NCc2ccccc2[N+](=O)[O-])nc2c1ncn2[C@H]1CC(O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1.
What is the InChIKey of [hydroxy-[[(2R,5R)-3-hydroxy-5-[2-[(2-nitrophenyl)methylamino]-6-oxo-1H-purin-9-yl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate?
The InChIKey is QVEADVSHOUUABW-VFRRUGBOSA-N. The full InChI is InChI=1S/C17H21N6O15P3/c24-11-5-13(36-12(11)7-35-40(31,32)38-41(33,34)37-39(28,29)30)22-8-19-14-15(22)20-17(21-16(14)25)18-6-9-3-1-2-4-10(9)23(26)27/h1-4,8,11-13,24H,5-7H2,(H,31,32)(H,33,34)(H2,28,29,30)(H2,18,20,21,25)/t11?,12-,13-/m1/s1.
What are the key properties of [hydroxy-[[(2R,5R)-3-hydroxy-5-[2-[(2-nitrophenyl)methylamino]-6-oxo-1H-purin-9-yl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate?
[hydroxy-[[(2R,5R)-3-hydroxy-5-[2-[(2-nitrophenyl)methylamino]-6-oxo-1H-purin-9-yl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate has a molecular weight of 642.30 g/mol, XLogP of 0.63, 12 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [hydroxy-[[(2R,5R)-3-hydroxy-5-[2-[(2-nitrophenyl)methylamino]-6-oxo-1H-purin-9-yl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 157259581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).