[3-carbamoyl-6-(4-methoxybenzoyl)oxy-2-pyridinyl] 3-[3-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-methyloxolan-2-yl]-5-fluoro-2,6-dioxopyrimidine-1-carbonyl]benzoate

C35H29FN4O14 — CID 18634771

IUPAC[3-carbamoyl-6-(4-methoxybenzoyl)oxy-2-pyridinyl] 3-[3-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-methyloxolan-2-yl]-5-fluoro-2,6-dioxopyrimidine-1-carbonyl]benzoate
SMILESCOc1ccc(C(=O)Oc2ccc(C(N)=O)c(OC(=O)c3cccc(C(=O)n4c(=O)c(F)cn([C@@H]5O[C@H](C)[C@@H](OC(C)=O)[C@H]5OC(C)=O)c4=O)c3)n2)cc1
InChIInChI=1S/C35H29FN4O14/c1-16-26(51-17(2)41)27(52-18(3)42)32(50-16)39-15-24(36)31(45)40(35(39)48)30(44)20-6-5-7-21(14-20)34(47)54-29-23(28(37)43)12-13-25(38-29)53-33(46)19-8-10-22(49-4)11-9-19/h5-16,26-27,32H,1-4H3,(H2,37,43)/t16-,26-,27-,32-/m1/s1
InChIKeyRQXNUHZCTGVERB-VZHJPJPZSA-N
MW748.63 g/mol
LogP1.56
Rot. Bonds10

About [3-carbamoyl-6-(4-methoxybenzoyl)oxy-2-pyridinyl] 3-[3-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-methyloxolan-2-yl]-5-fluoro-2,6-dioxopyrimidine-1-carbonyl]benzoate

[3-carbamoyl-6-(4-methoxybenzoyl)oxy-2-pyridinyl] 3-[3-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-methyloxolan-2-yl]-5-fluoro-2,6-dioxopyrimidine-1-carbonyl]benzoate (PubChem CID 18634771) has the molecular formula C35H29FN4O14 and a molecular weight of 748.63 g/mol. Its IUPAC name is [3-carbamoyl-6-(4-methoxybenzoyl)oxy-2-pyridinyl] 3-[3-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-methyloxolan-2-yl]-5-fluoro-2,6-dioxopyrimidine-1-carbonyl]benzoate.

Molecular Properties

Compound Name[3-carbamoyl-6-(4-methoxybenzoyl)oxy-2-pyridinyl] 3-[3-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-methyloxolan-2-yl]-5-fluoro-2,6-dioxopyrimidine-1-carbonyl]benzoate
PubChem CID18634771
Molecular FormulaC35H29FN4O14
Molecular Weight748.63 g/mol
Exact Mass748.17
IUPAC Name[3-carbamoyl-6-(4-methoxybenzoyl)oxy-2-pyridinyl] 3-[3-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-methyloxolan-2-yl]-5-fluoro-2,6-dioxopyrimidine-1-carbonyl]benzoate
SMILESCOc1ccc(C(=O)Oc2ccc(C(N)=O)c(OC(=O)c3cccc(C(=O)n4c(=O)c(F)cn([C@@H]5O[C@H](C)[C@@H](OC(C)=O)[C@H]5OC(C)=O)c4=O)c3)n2)cc1
InChIInChI=1S/C35H29FN4O14/c1-16-26(51-17(2)41)27(52-18(3)42)32(50-16)39-15-24(36)31(45)40(35(39)48)30(44)20-6-5-7-21(14-20)34(47)54-29-23(28(37)43)12-13-25(38-29)53-33(46)19-8-10-22(49-4)11-9-19/h5-16,26-27,32H,1-4H3,(H2,37,43)/t16-,26-,27-,32-/m1/s1
InChIKeyRQXNUHZCTGVERB-VZHJPJPZSA-N
XLogP1.56
TPSA240.71 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.63
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

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Frequently Asked Questions

What is the IUPAC name of [3-carbamoyl-6-(4-methoxybenzoyl)oxy-2-pyridinyl] 3-[3-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-methyloxolan-2-yl]-5-fluoro-2,6-dioxopyrimidine-1-carbonyl]benzoate?
The IUPAC name of [3-carbamoyl-6-(4-methoxybenzoyl)oxy-2-pyridinyl] 3-[3-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-methyloxolan-2-yl]-5-fluoro-2,6-dioxopyrimidine-1-carbonyl]benzoate (CID 18634771) is [3-carbamoyl-6-(4-methoxybenzoyl)oxy-2-pyridinyl] 3-[3-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-methyloxolan-2-yl]-5-fluoro-2,6-dioxopyrimidine-1-carbonyl]benzoate.
What is the SMILES notation for [3-carbamoyl-6-(4-methoxybenzoyl)oxy-2-pyridinyl] 3-[3-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-methyloxolan-2-yl]-5-fluoro-2,6-dioxopyrimidine-1-carbonyl]benzoate?
The canonical SMILES for [3-carbamoyl-6-(4-methoxybenzoyl)oxy-2-pyridinyl] 3-[3-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-methyloxolan-2-yl]-5-fluoro-2,6-dioxopyrimidine-1-carbonyl]benzoate is COc1ccc(C(=O)Oc2ccc(C(N)=O)c(OC(=O)c3cccc(C(=O)n4c(=O)c(F)cn([C@@H]5O[C@H](C)[C@@H](OC(C)=O)[C@H]5OC(C)=O)c4=O)c3)n2)cc1.
What is the InChIKey of [3-carbamoyl-6-(4-methoxybenzoyl)oxy-2-pyridinyl] 3-[3-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-methyloxolan-2-yl]-5-fluoro-2,6-dioxopyrimidine-1-carbonyl]benzoate?
The InChIKey is RQXNUHZCTGVERB-VZHJPJPZSA-N. The full InChI is InChI=1S/C35H29FN4O14/c1-16-26(51-17(2)41)27(52-18(3)42)32(50-16)39-15-24(36)31(45)40(35(39)48)30(44)20-6-5-7-21(14-20)34(47)54-29-23(28(37)43)12-13-25(38-29)53-33(46)19-8-10-22(49-4)11-9-19/h5-16,26-27,32H,1-4H3,(H2,37,43)/t16-,26-,27-,32-/m1/s1.
What are the key properties of [3-carbamoyl-6-(4-methoxybenzoyl)oxy-2-pyridinyl] 3-[3-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-methyloxolan-2-yl]-5-fluoro-2,6-dioxopyrimidine-1-carbonyl]benzoate?
[3-carbamoyl-6-(4-methoxybenzoyl)oxy-2-pyridinyl] 3-[3-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-methyloxolan-2-yl]-5-fluoro-2,6-dioxopyrimidine-1-carbonyl]benzoate has a molecular weight of 748.63 g/mol, XLogP of 1.56, 10 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [3-carbamoyl-6-(4-methoxybenzoyl)oxy-2-pyridinyl] 3-[3-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-methyloxolan-2-yl]-5-fluoro-2,6-dioxopyrimidine-1-carbonyl]benzoate is sourced from PubChem (CID 18634771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).