dimethyl 4-[2-[4-[[(E)-3-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]carbamoyl]phenyl]ethynyl]pyridine-2,6-dicarboxylate

C30H28N4O10 — CID 102083176

IUPACdimethyl 4-[2-[4-[[(E)-3-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]carbamoyl]phenyl]ethynyl]pyridine-2,6-dicarboxylate
SMILESCOC(=O)c1cc(C#Cc2ccc(C(=O)NC/C=C/c3cn([C@H]4C[C@H](O)[C@@H](CO)O4)c(=O)[nH]c3=O)cc2)cc(C(=O)OC)n1
InChIInChI=1S/C30H28N4O10/c1-42-28(39)21-12-18(13-22(32-21)29(40)43-2)6-5-17-7-9-19(10-8-17)26(37)31-11-3-4-20-15-34(30(41)33-27(20)38)25-14-23(36)24(16-35)44-25/h3-4,7-10,12-13,15,23-25,35-36H,11,14,16H2,1-2H3,(H,31,37)(H,33,38,41)/b4-3+/t23-,24+,25+/m0/s1
InChIKeyXXPWDZRFMPJUPH-AVUJOCAMSA-N
MW604.57 g/mol
LogP-0.01
Rot. Bonds8

About dimethyl 4-[2-[4-[[(E)-3-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]carbamoyl]phenyl]ethynyl]pyridine-2,6-dicarboxylate

dimethyl 4-[2-[4-[[(E)-3-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]carbamoyl]phenyl]ethynyl]pyridine-2,6-dicarboxylate (PubChem CID 102083176) has the molecular formula C30H28N4O10 and a molecular weight of 604.57 g/mol. Its IUPAC name is dimethyl 4-[2-[4-[[(E)-3-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]carbamoyl]phenyl]ethynyl]pyridine-2,6-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-[2-[4-[[(E)-3-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]carbamoyl]phenyl]ethynyl]pyridine-2,6-dicarboxylate
PubChem CID102083176
Molecular FormulaC30H28N4O10
Molecular Weight604.57 g/mol
Exact Mass604.18
IUPAC Namedimethyl 4-[2-[4-[[(E)-3-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]carbamoyl]phenyl]ethynyl]pyridine-2,6-dicarboxylate
SMILESCOC(=O)c1cc(C#Cc2ccc(C(=O)NC/C=C/c3cn([C@H]4C[C@H](O)[C@@H](CO)O4)c(=O)[nH]c3=O)cc2)cc(C(=O)OC)n1
InChIInChI=1S/C30H28N4O10/c1-42-28(39)21-12-18(13-22(32-21)29(40)43-2)6-5-17-7-9-19(10-8-17)26(37)31-11-3-4-20-15-34(30(41)33-27(20)38)25-14-23(36)24(16-35)44-25/h3-4,7-10,12-13,15,23-25,35-36H,11,14,16H2,1-2H3,(H,31,37)(H,33,38,41)/b4-3+/t23-,24+,25+/m0/s1
InChIKeyXXPWDZRFMPJUPH-AVUJOCAMSA-N
XLogP-0.01
TPSA199.14 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.57
LogP ≤ 5-0.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze dimethyl 4-[2-[4-[[(E)-3-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]carbamoyl]phenyl]ethynyl]pyridine-2,6-dicarboxylate with MolForge

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Related Compounds

1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(E)-2-trimethylsilylethenyl]pyrimidine-2,4-dione
CID 10758516
3-[1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoic acid
CID 91043014
[[(2R,3S,5R)-5-[2,4-dioxo-5-[(E)-3-[[4-[3-(trifluoromethyl)diazirin-3-yl]benzoyl]amino]prop-1-enyl]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 175676180
5-hept-1-enyl-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 67117306
5-[(E)-but-1-enyl]-1-(5-ethyl-4-hydroxyoxolan-2-yl)pyrimidine-2,4-dione
CID 20662327
5-[(Z)-2-bromoethenyl]-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 6249422
5-[(E)-2-bromoethenyl]-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 57449483
(E)-3-[1-[(2S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enenitrile
CID 173475709
methyl 2-[1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]acetate
CID 70567340
[3-hydroxy-5-[5-[3-[[2-(1H-imidazol-5-yl)acetyl]amino]prop-1-enyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl-oxo-tritiophosphanium
CID 91028875
1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(Z)-2-trimethylsilylbut-1-en-3-ynyl]pyrimidine-2,4-dione
CID 87536649
ethane;5-ethenyl-1-[(4S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 169131202

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-[2-[4-[[(E)-3-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]carbamoyl]phenyl]ethynyl]pyridine-2,6-dicarboxylate?
The IUPAC name of dimethyl 4-[2-[4-[[(E)-3-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]carbamoyl]phenyl]ethynyl]pyridine-2,6-dicarboxylate (CID 102083176) is dimethyl 4-[2-[4-[[(E)-3-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]carbamoyl]phenyl]ethynyl]pyridine-2,6-dicarboxylate.
What is the SMILES notation for dimethyl 4-[2-[4-[[(E)-3-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]carbamoyl]phenyl]ethynyl]pyridine-2,6-dicarboxylate?
The canonical SMILES for dimethyl 4-[2-[4-[[(E)-3-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]carbamoyl]phenyl]ethynyl]pyridine-2,6-dicarboxylate is COC(=O)c1cc(C#Cc2ccc(C(=O)NC/C=C/c3cn([C@H]4C[C@H](O)[C@@H](CO)O4)c(=O)[nH]c3=O)cc2)cc(C(=O)OC)n1.
What is the InChIKey of dimethyl 4-[2-[4-[[(E)-3-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]carbamoyl]phenyl]ethynyl]pyridine-2,6-dicarboxylate?
The InChIKey is XXPWDZRFMPJUPH-AVUJOCAMSA-N. The full InChI is InChI=1S/C30H28N4O10/c1-42-28(39)21-12-18(13-22(32-21)29(40)43-2)6-5-17-7-9-19(10-8-17)26(37)31-11-3-4-20-15-34(30(41)33-27(20)38)25-14-23(36)24(16-35)44-25/h3-4,7-10,12-13,15,23-25,35-36H,11,14,16H2,1-2H3,(H,31,37)(H,33,38,41)/b4-3+/t23-,24+,25+/m0/s1.
What are the key properties of dimethyl 4-[2-[4-[[(E)-3-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]carbamoyl]phenyl]ethynyl]pyridine-2,6-dicarboxylate?
dimethyl 4-[2-[4-[[(E)-3-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]carbamoyl]phenyl]ethynyl]pyridine-2,6-dicarboxylate has a molecular weight of 604.57 g/mol, XLogP of -0.01, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-[2-[4-[[(E)-3-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]carbamoyl]phenyl]ethynyl]pyridine-2,6-dicarboxylate is sourced from PubChem (CID 102083176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).