[(2R)-2-[(2R)-1-[2-cyanoethoxy(methyl)phosphanyl]oxy-3-deuteriopropan-2-yl]oxy-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]ethyl] benzoate

C25H31N6O7P — CID 136590825

IUPAC[(2R)-2-[(2R)-1-[2-cyanoethoxy(methyl)phosphanyl]oxy-3-deuteriopropan-2-yl]oxy-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]ethyl] benzoate
SMILES[2H]C[C@H](COP(C)OCCC#N)O[C@H](COC(=O)c1ccccc1)n1cnc2c(=O)[nH]c(NC(=O)C(C)C)nc21
InChIInChI=1S/C25H31N6O7P/c1-16(2)22(32)29-25-28-21-20(23(33)30-25)27-15-31(21)19(14-35-24(34)18-9-6-5-7-10-18)38-17(3)13-37-39(4)36-12-8-11-26/h5-7,9-10,15-17,19H,8,12-14H2,1-4H3,(H2,28,29,30,32,33)/t17-,19-,39?/m1/s1/i3D
InChIKeyHVKOBCFCKIEOKG-WRDLDFTHSA-N
MW559.54 g/mol
LogP3.36
Rot. Bonds15

About [(2R)-2-[(2R)-1-[2-cyanoethoxy(methyl)phosphanyl]oxy-3-deuteriopropan-2-yl]oxy-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]ethyl] benzoate

[(2R)-2-[(2R)-1-[2-cyanoethoxy(methyl)phosphanyl]oxy-3-deuteriopropan-2-yl]oxy-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]ethyl] benzoate (PubChem CID 136590825) has the molecular formula C25H31N6O7P and a molecular weight of 559.54 g/mol. Its IUPAC name is [(2R)-2-[(2R)-1-[2-cyanoethoxy(methyl)phosphanyl]oxy-3-deuteriopropan-2-yl]oxy-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]ethyl] benzoate.

Molecular Properties

Compound Name[(2R)-2-[(2R)-1-[2-cyanoethoxy(methyl)phosphanyl]oxy-3-deuteriopropan-2-yl]oxy-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]ethyl] benzoate
PubChem CID136590825
Molecular FormulaC25H31N6O7P
Molecular Weight559.54 g/mol
Exact Mass559.21
IUPAC Name[(2R)-2-[(2R)-1-[2-cyanoethoxy(methyl)phosphanyl]oxy-3-deuteriopropan-2-yl]oxy-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]ethyl] benzoate
SMILES[2H]C[C@H](COP(C)OCCC#N)O[C@H](COC(=O)c1ccccc1)n1cnc2c(=O)[nH]c(NC(=O)C(C)C)nc21
InChIInChI=1S/C25H31N6O7P/c1-16(2)22(32)29-25-28-21-20(23(33)30-25)27-15-31(21)19(14-35-24(34)18-9-6-5-7-10-18)38-17(3)13-37-39(4)36-12-8-11-26/h5-7,9-10,15-17,19H,8,12-14H2,1-4H3,(H2,28,29,30,32,33)/t17-,19-,39?/m1/s1/i3D
InChIKeyHVKOBCFCKIEOKG-WRDLDFTHSA-N
XLogP3.36
TPSA170.45 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.54
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [(2R)-2-[(2R)-1-[2-cyanoethoxy(methyl)phosphanyl]oxy-3-deuteriopropan-2-yl]oxy-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]ethyl] benzoate with MolForge

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Related Compounds

[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-[2-(2-methoxyethoxy)-1-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]ethoxy]propyl] hypoiodite
CID 155737056
[(1R,2S,4R)-2-(hydroxymethyl)-4-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]cyclobutyl]methyl benzoate
CID 136884017
[(2R)-2-(6-benzamidopurin-9-yl)-2-[(2R)-1-deuterio-3-hydroxypropan-2-yl]oxyethyl] benzoate;tritiooxymethane
CID 158825637
2-(2-methylpropanoylamino)-6-oxo-N,N-diphenyl-1H-purine-9-carboxamide
CID 155045334
N-[9-[(2R,3R,4R,5R)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-ethyl-4-methyloxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 157285423
N-[9-[(1R,5S,7R)-5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-2,6-dioxabicyclo[3.2.1]octan-7-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 155054058
N-[9-[(2R,3R,4R,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 172882969
[(2R,3R)-2-(deuteriomethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] benzoate;[(2R,3S)-2-(deuteriomethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] methanesulfonate;bis(tritiooxymethane)
CID 159407135
2-[(2R)-2-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]ethanolate
CID 163652841
N-[9-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-fluorooxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 138113643
N-[9-(2-hydroxy-4-phenylbutyl)-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 174183784
[(2R,3R,4R,5S)-5-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxan-4-yl] acetate
CID 136805927

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(2R)-1-[2-cyanoethoxy(methyl)phosphanyl]oxy-3-deuteriopropan-2-yl]oxy-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]ethyl] benzoate?
The IUPAC name of [(2R)-2-[(2R)-1-[2-cyanoethoxy(methyl)phosphanyl]oxy-3-deuteriopropan-2-yl]oxy-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]ethyl] benzoate (CID 136590825) is [(2R)-2-[(2R)-1-[2-cyanoethoxy(methyl)phosphanyl]oxy-3-deuteriopropan-2-yl]oxy-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]ethyl] benzoate.
What is the SMILES notation for [(2R)-2-[(2R)-1-[2-cyanoethoxy(methyl)phosphanyl]oxy-3-deuteriopropan-2-yl]oxy-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]ethyl] benzoate?
The canonical SMILES for [(2R)-2-[(2R)-1-[2-cyanoethoxy(methyl)phosphanyl]oxy-3-deuteriopropan-2-yl]oxy-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]ethyl] benzoate is [2H]C[C@H](COP(C)OCCC#N)O[C@H](COC(=O)c1ccccc1)n1cnc2c(=O)[nH]c(NC(=O)C(C)C)nc21.
What is the InChIKey of [(2R)-2-[(2R)-1-[2-cyanoethoxy(methyl)phosphanyl]oxy-3-deuteriopropan-2-yl]oxy-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]ethyl] benzoate?
The InChIKey is HVKOBCFCKIEOKG-WRDLDFTHSA-N. The full InChI is InChI=1S/C25H31N6O7P/c1-16(2)22(32)29-25-28-21-20(23(33)30-25)27-15-31(21)19(14-35-24(34)18-9-6-5-7-10-18)38-17(3)13-37-39(4)36-12-8-11-26/h5-7,9-10,15-17,19H,8,12-14H2,1-4H3,(H2,28,29,30,32,33)/t17-,19-,39?/m1/s1/i3D.
What are the key properties of [(2R)-2-[(2R)-1-[2-cyanoethoxy(methyl)phosphanyl]oxy-3-deuteriopropan-2-yl]oxy-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]ethyl] benzoate?
[(2R)-2-[(2R)-1-[2-cyanoethoxy(methyl)phosphanyl]oxy-3-deuteriopropan-2-yl]oxy-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]ethyl] benzoate has a molecular weight of 559.54 g/mol, XLogP of 3.36, 15 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[(2R)-1-[2-cyanoethoxy(methyl)phosphanyl]oxy-3-deuteriopropan-2-yl]oxy-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]ethyl] benzoate is sourced from PubChem (CID 136590825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).