[(2R,3S,5R)-5-[4-(butanoylamino)-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl butanoate

C17H25N3O6 — CID 10429030

IUPAC[(2R,3S,5R)-5-[4-(butanoylamino)-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl butanoate
SMILESCCCC(=O)Nc1ccn([C@H]2C[C@H](O)[C@@H](COC(=O)CCC)O2)c(=O)n1
InChIInChI=1S/C17H25N3O6/c1-3-5-14(22)18-13-7-8-20(17(24)19-13)15-9-11(21)12(26-15)10-25-16(23)6-4-2/h7-8,11-12,15,21H,3-6,9-10H2,1-2H3,(H,18,19,22,24)/t11-,12+,15+/m0/s1
InChIKeyKOHWLZZMRAPZFE-YWPYICTPSA-N
MW367.40 g/mol
LogP0.97
Rot. Bonds8

About [(2R,3S,5R)-5-[4-(butanoylamino)-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl butanoate

[(2R,3S,5R)-5-[4-(butanoylamino)-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl butanoate (PubChem CID 10429030) has the molecular formula C17H25N3O6 and a molecular weight of 367.40 g/mol. Its IUPAC name is [(2R,3S,5R)-5-[4-(butanoylamino)-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl butanoate.

Molecular Properties

Compound Name[(2R,3S,5R)-5-[4-(butanoylamino)-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl butanoate
PubChem CID10429030
Molecular FormulaC17H25N3O6
Molecular Weight367.40 g/mol
Exact Mass367.17
IUPAC Name[(2R,3S,5R)-5-[4-(butanoylamino)-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl butanoate
SMILESCCCC(=O)Nc1ccn([C@H]2C[C@H](O)[C@@H](COC(=O)CCC)O2)c(=O)n1
InChIInChI=1S/C17H25N3O6/c1-3-5-14(22)18-13-7-8-20(17(24)19-13)15-9-11(21)12(26-15)10-25-16(23)6-4-2/h7-8,11-12,15,21H,3-6,9-10H2,1-2H3,(H,18,19,22,24)/t11-,12+,15+/m0/s1
InChIKeyKOHWLZZMRAPZFE-YWPYICTPSA-N
XLogP0.97
TPSA119.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [(2R,3S,5R)-5-[4-(butanoylamino)-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl butanoate with MolForge

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Related Compounds

N-[1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]hexanamide
CID 155602775
N-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]butanamide
CID 10897300
[5-[4-(2,2-dimethylpropanoylamino)-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl 2,2-dimethylpropanoate
CID 3569985
N-[1-[(2R,5R)-5-[[(2R,3S,5R)-2-(4-acetamido-2-oxopyrimidin-1-yl)-5-ethyl-4-hydroxyoxolan-3-yl]oxymethyl]-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide
CID 66793669
2-trimethylsilylethyl N-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate
CID 102072040
[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl 5-oxopentanoate
CID 87750472
N-[1-[(2S,4S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2-methylpropanamide
CID 7282363
[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-(4-oxopentanoyloxy)oxolan-2-yl]methyl 4-oxopentanoate
CID 10864348
[(2R,3S,5S)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-(4-oxopentanoyloxy)oxolan-2-yl]methyl 4-oxopentanoate
CID 15946181
1-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-3-phenylurea
CID 15375899
N-[1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-4-methylbenzamide
CID 18736624
N-[1-[(2R,4S,5R)-4-hydroxy-5-(phenylmethoxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 102169154

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-[4-(butanoylamino)-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl butanoate?
The IUPAC name of [(2R,3S,5R)-5-[4-(butanoylamino)-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl butanoate (CID 10429030) is [(2R,3S,5R)-5-[4-(butanoylamino)-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl butanoate.
What is the SMILES notation for [(2R,3S,5R)-5-[4-(butanoylamino)-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl butanoate?
The canonical SMILES for [(2R,3S,5R)-5-[4-(butanoylamino)-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl butanoate is CCCC(=O)Nc1ccn([C@H]2C[C@H](O)[C@@H](COC(=O)CCC)O2)c(=O)n1.
What is the InChIKey of [(2R,3S,5R)-5-[4-(butanoylamino)-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl butanoate?
The InChIKey is KOHWLZZMRAPZFE-YWPYICTPSA-N. The full InChI is InChI=1S/C17H25N3O6/c1-3-5-14(22)18-13-7-8-20(17(24)19-13)15-9-11(21)12(26-15)10-25-16(23)6-4-2/h7-8,11-12,15,21H,3-6,9-10H2,1-2H3,(H,18,19,22,24)/t11-,12+,15+/m0/s1.
What are the key properties of [(2R,3S,5R)-5-[4-(butanoylamino)-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl butanoate?
[(2R,3S,5R)-5-[4-(butanoylamino)-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl butanoate has a molecular weight of 367.40 g/mol, XLogP of 0.97, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-5-[4-(butanoylamino)-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl butanoate is sourced from PubChem (CID 10429030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).