prop-2-enyl N-[1-[(2R,4S,5R)-4-[[1-(3,5-dimethoxyphenyl)-2-oxo-2-phenylethoxy]-prop-2-enoxyphosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]carbamate

C33H38N3O12P — CID 10842427

IUPACprop-2-enyl N-[1-[(2R,4S,5R)-4-[[1-(3,5-dimethoxyphenyl)-2-oxo-2-phenylethoxy]-prop-2-enoxyphosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]carbamate
SMILESC=CCOC(=O)Nc1nc(=O)n([C@H]2C[C@H](OP(=O)(OCC=C)OC(C(=O)c3ccccc3)c3cc(OC)cc(OC)c3)[C@@H](CO)O2)cc1C
InChIInChI=1S/C33H38N3O12P/c1-6-13-44-33(40)35-31-21(3)19-36(32(39)34-31)28-18-26(27(20-37)46-28)47-49(41,45-14-7-2)48-30(29(38)22-11-9-8-10-12-22)23-15-24(42-4)17-25(16-23)43-5/h6-12,15-17,19,26-28,30,37H,1-2,13-14,18,20H2,3-5H3,(H,34,35,39,40)/t26-,27+,28+,30?,49?/m0/s1
InChIKeyOPSQQIBWTMYFTN-HUXFMNFBSA-N
MW699.65 g/mol
LogP4.92
Rot. Bonds17

About prop-2-enyl N-[1-[(2R,4S,5R)-4-[[1-(3,5-dimethoxyphenyl)-2-oxo-2-phenylethoxy]-prop-2-enoxyphosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]carbamate

prop-2-enyl N-[1-[(2R,4S,5R)-4-[[1-(3,5-dimethoxyphenyl)-2-oxo-2-phenylethoxy]-prop-2-enoxyphosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]carbamate (PubChem CID 10842427) has the molecular formula C33H38N3O12P and a molecular weight of 699.65 g/mol. Its IUPAC name is prop-2-enyl N-[1-[(2R,4S,5R)-4-[[1-(3,5-dimethoxyphenyl)-2-oxo-2-phenylethoxy]-prop-2-enoxyphosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]carbamate.

Molecular Properties

Compound Nameprop-2-enyl N-[1-[(2R,4S,5R)-4-[[1-(3,5-dimethoxyphenyl)-2-oxo-2-phenylethoxy]-prop-2-enoxyphosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]carbamate
PubChem CID10842427
Molecular FormulaC33H38N3O12P
Molecular Weight699.65 g/mol
Exact Mass699.22
IUPAC Nameprop-2-enyl N-[1-[(2R,4S,5R)-4-[[1-(3,5-dimethoxyphenyl)-2-oxo-2-phenylethoxy]-prop-2-enoxyphosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]carbamate
SMILESC=CCOC(=O)Nc1nc(=O)n([C@H]2C[C@H](OP(=O)(OCC=C)OC(C(=O)c3ccccc3)c3cc(OC)cc(OC)c3)[C@@H](CO)O2)cc1C
InChIInChI=1S/C33H38N3O12P/c1-6-13-44-33(40)35-31-21(3)19-36(32(39)34-31)28-18-26(27(20-37)46-28)47-49(41,45-14-7-2)48-30(29(38)22-11-9-8-10-12-22)23-15-24(42-4)17-25(16-23)43-5/h6-12,15-17,19,26-28,30,37H,1-2,13-14,18,20H2,3-5H3,(H,34,35,39,40)/t26-,27+,28+,30?,49?/m0/s1
InChIKeyOPSQQIBWTMYFTN-HUXFMNFBSA-N
XLogP4.92
TPSA182.97 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.65
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze prop-2-enyl N-[1-[(2R,4S,5R)-4-[[1-(3,5-dimethoxyphenyl)-2-oxo-2-phenylethoxy]-prop-2-enoxyphosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]carbamate with MolForge

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Related Compounds

prop-2-enyl N-[1-[(2R,4S,5R)-4-[2-cyanoethoxy-[1-(3,5-dimethoxyphenyl)-2-oxo-2-phenylethoxy]phosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]carbamate
CID 11802924
[1-(3,5-dimethoxyphenyl)-2-oxo-2-phenylethyl] [(2R,3S,5R)-2-(hydroxymethyl)-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl] prop-2-enyl phosphate
CID 135480269
prop-2-enyl N-[1-[(2R,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[[1-(3,5-dimethoxyphenyl)-2-oxo-2-phenylethoxy]-prop-2-enoxyphosphanyl]oxyoxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]carbamate
CID 11803906
N-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide
CID 11331209
prop-2-enyl N-[1-[(2R,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[chloro(2-cyanoethoxy)phosphanyl]oxyoxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]carbamate
CID 10794817
N-[5-[[(2-fluoroacetyl)amino]methyl]-1-[5-(hydroxymethyl)-4-(methylsulfanylmethoxy)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 70645203
methyl (2S,3R)-3-[[(2R,3S,5R)-3-acetyloxy-5-[6-[(2-phenylacetyl)amino]purin-9-yl]oxolan-2-yl]methoxy-prop-2-enoxyphosphoryl]oxy-2-(prop-2-enoxycarbonylamino)butanoate
CID 102329021
[(2R,3S,5S)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 2-methylpropanoate
CID 11895013
[(2S,3S,5S)-5-(6-benzamidopurin-9-yl)-2-[[[(2R,3R,5S)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-(4-chlorophenoxy)phosphoryl]oxymethyl]oxolan-3-yl] benzoate
CID 124717290
N-[1-[(2S,4R,5S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 56845776
[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 2-methyl-3-oxobutanoate
CID 141051128
4-[(2R,4S,5R)-5-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-4-oxobutanoic acid
CID 130474583

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl N-[1-[(2R,4S,5R)-4-[[1-(3,5-dimethoxyphenyl)-2-oxo-2-phenylethoxy]-prop-2-enoxyphosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]carbamate?
The IUPAC name of prop-2-enyl N-[1-[(2R,4S,5R)-4-[[1-(3,5-dimethoxyphenyl)-2-oxo-2-phenylethoxy]-prop-2-enoxyphosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]carbamate (CID 10842427) is prop-2-enyl N-[1-[(2R,4S,5R)-4-[[1-(3,5-dimethoxyphenyl)-2-oxo-2-phenylethoxy]-prop-2-enoxyphosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]carbamate.
What is the SMILES notation for prop-2-enyl N-[1-[(2R,4S,5R)-4-[[1-(3,5-dimethoxyphenyl)-2-oxo-2-phenylethoxy]-prop-2-enoxyphosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]carbamate?
The canonical SMILES for prop-2-enyl N-[1-[(2R,4S,5R)-4-[[1-(3,5-dimethoxyphenyl)-2-oxo-2-phenylethoxy]-prop-2-enoxyphosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]carbamate is C=CCOC(=O)Nc1nc(=O)n([C@H]2C[C@H](OP(=O)(OCC=C)OC(C(=O)c3ccccc3)c3cc(OC)cc(OC)c3)[C@@H](CO)O2)cc1C.
What is the InChIKey of prop-2-enyl N-[1-[(2R,4S,5R)-4-[[1-(3,5-dimethoxyphenyl)-2-oxo-2-phenylethoxy]-prop-2-enoxyphosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]carbamate?
The InChIKey is OPSQQIBWTMYFTN-HUXFMNFBSA-N. The full InChI is InChI=1S/C33H38N3O12P/c1-6-13-44-33(40)35-31-21(3)19-36(32(39)34-31)28-18-26(27(20-37)46-28)47-49(41,45-14-7-2)48-30(29(38)22-11-9-8-10-12-22)23-15-24(42-4)17-25(16-23)43-5/h6-12,15-17,19,26-28,30,37H,1-2,13-14,18,20H2,3-5H3,(H,34,35,39,40)/t26-,27+,28+,30?,49?/m0/s1.
What are the key properties of prop-2-enyl N-[1-[(2R,4S,5R)-4-[[1-(3,5-dimethoxyphenyl)-2-oxo-2-phenylethoxy]-prop-2-enoxyphosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]carbamate?
prop-2-enyl N-[1-[(2R,4S,5R)-4-[[1-(3,5-dimethoxyphenyl)-2-oxo-2-phenylethoxy]-prop-2-enoxyphosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]carbamate has a molecular weight of 699.65 g/mol, XLogP of 4.92, 17 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl N-[1-[(2R,4S,5R)-4-[[1-(3,5-dimethoxyphenyl)-2-oxo-2-phenylethoxy]-prop-2-enoxyphosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]carbamate is sourced from PubChem (CID 10842427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).