prop-2-enyl N-[9-[(2R,3S,5R)-4-[2-cyanoethoxy(prop-2-enoxy)phosphoryl]oxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-6-prop-2-enoxypurin-2-yl]carbamate

C24H31N6O9P — CID 58679049

IUPACprop-2-enyl N-[9-[(2R,3S,5R)-4-[2-cyanoethoxy(prop-2-enoxy)phosphoryl]oxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-6-prop-2-enoxypurin-2-yl]carbamate
SMILESC=CCOC(=O)Nc1nc(OCC=C)c2ncn([C@@H]3O[C@H](CO)C(OP(=O)(OCC=C)OCCC#N)[C@@H]3C)c2n1
InChIInChI=1S/C24H31N6O9P/c1-5-10-34-21-18-20(27-23(28-21)29-24(32)35-11-6-2)30(15-26-18)22-16(4)19(17(14-31)38-22)39-40(33,36-12-7-3)37-13-8-9-25/h5-7,15-17,19,22,31H,1-3,8,10-14H2,4H3,(H,27,28,29,32)/t16-,17+,19?,22+,40?/m0/s1
InChIKeyQQYPHCIARMJKGH-JMNYIOJSSA-N
MW578.52 g/mol
LogP3.28
Rot. Bonds16

About prop-2-enyl N-[9-[(2R,3S,5R)-4-[2-cyanoethoxy(prop-2-enoxy)phosphoryl]oxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-6-prop-2-enoxypurin-2-yl]carbamate

prop-2-enyl N-[9-[(2R,3S,5R)-4-[2-cyanoethoxy(prop-2-enoxy)phosphoryl]oxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-6-prop-2-enoxypurin-2-yl]carbamate (PubChem CID 58679049) has the molecular formula C24H31N6O9P and a molecular weight of 578.52 g/mol. Its IUPAC name is prop-2-enyl N-[9-[(2R,3S,5R)-4-[2-cyanoethoxy(prop-2-enoxy)phosphoryl]oxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-6-prop-2-enoxypurin-2-yl]carbamate.

Molecular Properties

Compound Nameprop-2-enyl N-[9-[(2R,3S,5R)-4-[2-cyanoethoxy(prop-2-enoxy)phosphoryl]oxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-6-prop-2-enoxypurin-2-yl]carbamate
PubChem CID58679049
Molecular FormulaC24H31N6O9P
Molecular Weight578.52 g/mol
Exact Mass578.19
IUPAC Nameprop-2-enyl N-[9-[(2R,3S,5R)-4-[2-cyanoethoxy(prop-2-enoxy)phosphoryl]oxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-6-prop-2-enoxypurin-2-yl]carbamate
SMILESC=CCOC(=O)Nc1nc(OCC=C)c2ncn([C@@H]3O[C@H](CO)C(OP(=O)(OCC=C)OCCC#N)[C@@H]3C)c2n1
InChIInChI=1S/C24H31N6O9P/c1-5-10-34-21-18-20(27-23(28-21)29-24(32)35-11-6-2)30(15-26-18)22-16(4)19(17(14-31)38-22)39-40(33,36-12-7-3)37-13-8-9-25/h5-7,15-17,19,22,31H,1-3,8,10-14H2,4H3,(H,27,28,29,32)/t16-,17+,19?,22+,40?/m0/s1
InChIKeyQQYPHCIARMJKGH-JMNYIOJSSA-N
XLogP3.28
TPSA189.17 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.52
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

[(2R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] 2-cyanoethyl prop-2-enyl phosphate
CID 138552775
[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] 2-cyanoethyl prop-2-enyl phosphate
CID 159829010
[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)oxolan-3-yl]oxy-(2-cyanoethoxy)phosphinothioyl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-3-yl] 2-cyanoethyl prop-2-enyl phosphate
CID 136802514
N-[6-(2-cyanoethoxy)-9-[(2R,3S,5S)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]purin-2-yl]-2-phenoxyacetamide
CID 130474546
[(3R,4R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] [(3R,4R)-3-[2-cyanoethoxy(prop-2-enoxy)phosphoryl]oxy-4-fluoro-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl 3-cyanopropyl phosphate
CID 154622090
methyl N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methoxypurin-2-yl]carbamate
CID 23253560
2-cyanoethyl N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[2-(4-nitrophenyl)ethyl]purin-2-yl]carbamate
CID 102337556
[(2R)-4-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] 2-cyanoethyl prop-2-enyl phosphate
CID 174115802
3-[[(3R,4S)-2-[[2-cyanoethoxy-[(3R,4S)-4-fluoro-2-(hydroxymethyl)-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl]phosphoryl]oxymethyl]-4-fluoro-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl]-prop-2-enoxyphosphoryl]oxypropanenitrile
CID 146383052
2-(4-nitrophenyl)ethyl N-[9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-[1-[2-(4-nitrophenyl)ethoxy]ethoxy]oxolan-2-yl]-6-[2-(4-nitrophenyl)ethoxy]purin-2-yl]carbamate
CID 139663579
[(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-[[2-cyanoethoxy-[(2R,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-fluoro-5-(hydroxymethyl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-4-fluorooxolan-3-yl] 2-cyanoethyl prop-2-enyl phosphate
CID 142538795
N-[9-[(3S,4R)-4-[2-cyanoethoxy(prop-2-enoxy)phosphinothioyl]-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
CID 135188866

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl N-[9-[(2R,3S,5R)-4-[2-cyanoethoxy(prop-2-enoxy)phosphoryl]oxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-6-prop-2-enoxypurin-2-yl]carbamate?
The IUPAC name of prop-2-enyl N-[9-[(2R,3S,5R)-4-[2-cyanoethoxy(prop-2-enoxy)phosphoryl]oxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-6-prop-2-enoxypurin-2-yl]carbamate (CID 58679049) is prop-2-enyl N-[9-[(2R,3S,5R)-4-[2-cyanoethoxy(prop-2-enoxy)phosphoryl]oxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-6-prop-2-enoxypurin-2-yl]carbamate.
What is the SMILES notation for prop-2-enyl N-[9-[(2R,3S,5R)-4-[2-cyanoethoxy(prop-2-enoxy)phosphoryl]oxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-6-prop-2-enoxypurin-2-yl]carbamate?
The canonical SMILES for prop-2-enyl N-[9-[(2R,3S,5R)-4-[2-cyanoethoxy(prop-2-enoxy)phosphoryl]oxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-6-prop-2-enoxypurin-2-yl]carbamate is C=CCOC(=O)Nc1nc(OCC=C)c2ncn([C@@H]3O[C@H](CO)C(OP(=O)(OCC=C)OCCC#N)[C@@H]3C)c2n1.
What is the InChIKey of prop-2-enyl N-[9-[(2R,3S,5R)-4-[2-cyanoethoxy(prop-2-enoxy)phosphoryl]oxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-6-prop-2-enoxypurin-2-yl]carbamate?
The InChIKey is QQYPHCIARMJKGH-JMNYIOJSSA-N. The full InChI is InChI=1S/C24H31N6O9P/c1-5-10-34-21-18-20(27-23(28-21)29-24(32)35-11-6-2)30(15-26-18)22-16(4)19(17(14-31)38-22)39-40(33,36-12-7-3)37-13-8-9-25/h5-7,15-17,19,22,31H,1-3,8,10-14H2,4H3,(H,27,28,29,32)/t16-,17+,19?,22+,40?/m0/s1.
What are the key properties of prop-2-enyl N-[9-[(2R,3S,5R)-4-[2-cyanoethoxy(prop-2-enoxy)phosphoryl]oxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-6-prop-2-enoxypurin-2-yl]carbamate?
prop-2-enyl N-[9-[(2R,3S,5R)-4-[2-cyanoethoxy(prop-2-enoxy)phosphoryl]oxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-6-prop-2-enoxypurin-2-yl]carbamate has a molecular weight of 578.52 g/mol, XLogP of 3.28, 16 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl N-[9-[(2R,3S,5R)-4-[2-cyanoethoxy(prop-2-enoxy)phosphoryl]oxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-6-prop-2-enoxypurin-2-yl]carbamate is sourced from PubChem (CID 58679049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).