[(2R,3R,4R,5R)-3-hydroxy-5-[4-[(4-methoxybenzoyl)amino]-2-oxopyrimidin-1-yl]-4-(oxan-2-yloxy)oxolan-2-yl]methyl 5-nitro-2-(4-oxopentanoyloxymethyl)benzoate

C35H38N4O14 — CID 177496241

IUPAC[(2R,3R,4R,5R)-3-hydroxy-5-[4-[(4-methoxybenzoyl)amino]-2-oxopyrimidin-1-yl]-4-(oxan-2-yloxy)oxolan-2-yl]methyl 5-nitro-2-(4-oxopentanoyloxymethyl)benzoate
SMILESCOc1ccc(C(=O)Nc2ccn([C@@H]3O[C@H](COC(=O)c4cc([N+](=O)[O-])ccc4COC(=O)CCC(C)=O)[C@@H](O)[C@H]3OC3CCCCO3)c(=O)n2)cc1
InChIInChI=1S/C35H38N4O14/c1-20(40)6-13-28(41)50-18-22-7-10-23(39(46)47)17-25(22)34(44)51-19-26-30(42)31(53-29-5-3-4-16-49-29)33(52-26)38-15-14-27(37-35(38)45)36-32(43)21-8-11-24(48-2)12-9-21/h7-12,14-15,17,26,29-31,33,42H,3-6,13,16,18-19H2,1-2H3,(H,36,37,43,45)/t26-,29?,30-,31-,33-/m1/s1
InChIKeyIYSVVCNDPLUAFN-GYVYJGHGSA-N
MW738.70 g/mol
LogP2.85
Rot. Bonds15

About [(2R,3R,4R,5R)-3-hydroxy-5-[4-[(4-methoxybenzoyl)amino]-2-oxopyrimidin-1-yl]-4-(oxan-2-yloxy)oxolan-2-yl]methyl 5-nitro-2-(4-oxopentanoyloxymethyl)benzoate

[(2R,3R,4R,5R)-3-hydroxy-5-[4-[(4-methoxybenzoyl)amino]-2-oxopyrimidin-1-yl]-4-(oxan-2-yloxy)oxolan-2-yl]methyl 5-nitro-2-(4-oxopentanoyloxymethyl)benzoate (PubChem CID 177496241) has the molecular formula C35H38N4O14 and a molecular weight of 738.70 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-3-hydroxy-5-[4-[(4-methoxybenzoyl)amino]-2-oxopyrimidin-1-yl]-4-(oxan-2-yloxy)oxolan-2-yl]methyl 5-nitro-2-(4-oxopentanoyloxymethyl)benzoate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-3-hydroxy-5-[4-[(4-methoxybenzoyl)amino]-2-oxopyrimidin-1-yl]-4-(oxan-2-yloxy)oxolan-2-yl]methyl 5-nitro-2-(4-oxopentanoyloxymethyl)benzoate
PubChem CID177496241
Molecular FormulaC35H38N4O14
Molecular Weight738.70 g/mol
Exact Mass738.24
IUPAC Name[(2R,3R,4R,5R)-3-hydroxy-5-[4-[(4-methoxybenzoyl)amino]-2-oxopyrimidin-1-yl]-4-(oxan-2-yloxy)oxolan-2-yl]methyl 5-nitro-2-(4-oxopentanoyloxymethyl)benzoate
SMILESCOc1ccc(C(=O)Nc2ccn([C@@H]3O[C@H](COC(=O)c4cc([N+](=O)[O-])ccc4COC(=O)CCC(C)=O)[C@@H](O)[C@H]3OC3CCCCO3)c(=O)n2)cc1
InChIInChI=1S/C35H38N4O14/c1-20(40)6-13-28(41)50-18-22-7-10-23(39(46)47)17-25(22)34(44)51-19-26-30(42)31(53-29-5-3-4-16-49-29)33(52-26)38-15-14-27(37-35(38)45)36-32(43)21-8-11-24(48-2)12-9-21/h7-12,14-15,17,26,29-31,33,42H,3-6,13,16,18-19H2,1-2H3,(H,36,37,43,45)/t26-,29?,30-,31-,33-/m1/s1
InChIKeyIYSVVCNDPLUAFN-GYVYJGHGSA-N
XLogP2.85
TPSA233.95 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds15
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.70
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(2R,3R,4R,5R)-3-hydroxy-5-[4-[(4-methoxybenzoyl)amino]-2-oxopyrimidin-1-yl]-4-(oxan-2-yloxy)oxolan-2-yl]methyl 5-nitro-2-(4-oxopentanoyloxymethyl)benzoate with MolForge

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Related Compounds

2-[(2R,3S,4R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-3-yl]oxy-2-(4-nitrophenyl)butanedioic acid
CID 67781056
[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl 3-(benzhydrylsulfanyloxymethyl)-2-(4-methoxyphenyl)-5-nitrobenzoate
CID 139993120
N-[1-[(2S,3S,4R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-4-[(2-nitrophenyl)methoxymethoxy]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 10876556
N-[1-[(2S,3S,4S,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-[(2-nitrophenyl)methoxymethoxy]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 10930835
[(2R,3R,4R,5R)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[4-[(4-methoxybenzoyl)amino]-2-oxopyrimidin-1-yl]-4-(oxan-2-yloxy)oxolan-2-yl]methyl 5-nitro-2-(4-oxopentanoyloxymethyl)benzoate
CID 177624046

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-3-hydroxy-5-[4-[(4-methoxybenzoyl)amino]-2-oxopyrimidin-1-yl]-4-(oxan-2-yloxy)oxolan-2-yl]methyl 5-nitro-2-(4-oxopentanoyloxymethyl)benzoate?
The IUPAC name of [(2R,3R,4R,5R)-3-hydroxy-5-[4-[(4-methoxybenzoyl)amino]-2-oxopyrimidin-1-yl]-4-(oxan-2-yloxy)oxolan-2-yl]methyl 5-nitro-2-(4-oxopentanoyloxymethyl)benzoate (CID 177496241) is [(2R,3R,4R,5R)-3-hydroxy-5-[4-[(4-methoxybenzoyl)amino]-2-oxopyrimidin-1-yl]-4-(oxan-2-yloxy)oxolan-2-yl]methyl 5-nitro-2-(4-oxopentanoyloxymethyl)benzoate.
What is the SMILES notation for [(2R,3R,4R,5R)-3-hydroxy-5-[4-[(4-methoxybenzoyl)amino]-2-oxopyrimidin-1-yl]-4-(oxan-2-yloxy)oxolan-2-yl]methyl 5-nitro-2-(4-oxopentanoyloxymethyl)benzoate?
The canonical SMILES for [(2R,3R,4R,5R)-3-hydroxy-5-[4-[(4-methoxybenzoyl)amino]-2-oxopyrimidin-1-yl]-4-(oxan-2-yloxy)oxolan-2-yl]methyl 5-nitro-2-(4-oxopentanoyloxymethyl)benzoate is COc1ccc(C(=O)Nc2ccn([C@@H]3O[C@H](COC(=O)c4cc([N+](=O)[O-])ccc4COC(=O)CCC(C)=O)[C@@H](O)[C@H]3OC3CCCCO3)c(=O)n2)cc1.
What is the InChIKey of [(2R,3R,4R,5R)-3-hydroxy-5-[4-[(4-methoxybenzoyl)amino]-2-oxopyrimidin-1-yl]-4-(oxan-2-yloxy)oxolan-2-yl]methyl 5-nitro-2-(4-oxopentanoyloxymethyl)benzoate?
The InChIKey is IYSVVCNDPLUAFN-GYVYJGHGSA-N. The full InChI is InChI=1S/C35H38N4O14/c1-20(40)6-13-28(41)50-18-22-7-10-23(39(46)47)17-25(22)34(44)51-19-26-30(42)31(53-29-5-3-4-16-49-29)33(52-26)38-15-14-27(37-35(38)45)36-32(43)21-8-11-24(48-2)12-9-21/h7-12,14-15,17,26,29-31,33,42H,3-6,13,16,18-19H2,1-2H3,(H,36,37,43,45)/t26-,29?,30-,31-,33-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-3-hydroxy-5-[4-[(4-methoxybenzoyl)amino]-2-oxopyrimidin-1-yl]-4-(oxan-2-yloxy)oxolan-2-yl]methyl 5-nitro-2-(4-oxopentanoyloxymethyl)benzoate?
[(2R,3R,4R,5R)-3-hydroxy-5-[4-[(4-methoxybenzoyl)amino]-2-oxopyrimidin-1-yl]-4-(oxan-2-yloxy)oxolan-2-yl]methyl 5-nitro-2-(4-oxopentanoyloxymethyl)benzoate has a molecular weight of 738.70 g/mol, XLogP of 2.85, 15 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-3-hydroxy-5-[4-[(4-methoxybenzoyl)amino]-2-oxopyrimidin-1-yl]-4-(oxan-2-yloxy)oxolan-2-yl]methyl 5-nitro-2-(4-oxopentanoyloxymethyl)benzoate is sourced from PubChem (CID 177496241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).