[(2R,3S,5S)-2-(4-acetamido-2-oxopyrimidin-1-yl)-5-(hydroxymethyl)-4-methyloxolan-3-yl]oxymethyl 2,2-dimethylpropanoate

C18H27N3O7 — CID 130474501

IUPAC[(2R,3S,5S)-2-(4-acetamido-2-oxopyrimidin-1-yl)-5-(hydroxymethyl)-4-methyloxolan-3-yl]oxymethyl 2,2-dimethylpropanoate
SMILESCC(=O)Nc1ccn([C@@H]2O[C@H](CO)C(C)[C@@H]2OCOC(=O)C(C)(C)C)c(=O)n1
InChIInChI=1S/C18H27N3O7/c1-10-12(8-22)28-15(14(10)26-9-27-16(24)18(3,4)5)21-7-6-13(19-11(2)23)20-17(21)25/h6-7,10,12,14-15,22H,8-9H2,1-5H3,(H,19,20,23,25)/t10?,12-,14+,15-/m1/s1
InChIKeyULLCYZGEZPFVTA-HZBOJJJBSA-N
MW397.43 g/mol
LogP0.66
Rot. Bonds6

About [(2R,3S,5S)-2-(4-acetamido-2-oxopyrimidin-1-yl)-5-(hydroxymethyl)-4-methyloxolan-3-yl]oxymethyl 2,2-dimethylpropanoate

[(2R,3S,5S)-2-(4-acetamido-2-oxopyrimidin-1-yl)-5-(hydroxymethyl)-4-methyloxolan-3-yl]oxymethyl 2,2-dimethylpropanoate (PubChem CID 130474501) has the molecular formula C18H27N3O7 and a molecular weight of 397.43 g/mol. Its IUPAC name is [(2R,3S,5S)-2-(4-acetamido-2-oxopyrimidin-1-yl)-5-(hydroxymethyl)-4-methyloxolan-3-yl]oxymethyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2R,3S,5S)-2-(4-acetamido-2-oxopyrimidin-1-yl)-5-(hydroxymethyl)-4-methyloxolan-3-yl]oxymethyl 2,2-dimethylpropanoate
PubChem CID130474501
Molecular FormulaC18H27N3O7
Molecular Weight397.43 g/mol
Exact Mass397.18
IUPAC Name[(2R,3S,5S)-2-(4-acetamido-2-oxopyrimidin-1-yl)-5-(hydroxymethyl)-4-methyloxolan-3-yl]oxymethyl 2,2-dimethylpropanoate
SMILESCC(=O)Nc1ccn([C@@H]2O[C@H](CO)C(C)[C@@H]2OCOC(=O)C(C)(C)C)c(=O)n1
InChIInChI=1S/C18H27N3O7/c1-10-12(8-22)28-15(14(10)26-9-27-16(24)18(3,4)5)21-7-6-13(19-11(2)23)20-17(21)25/h6-7,10,12,14-15,22H,8-9H2,1-5H3,(H,19,20,23,25)/t10?,12-,14+,15-/m1/s1
InChIKeyULLCYZGEZPFVTA-HZBOJJJBSA-N
XLogP0.66
TPSA128.98 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[1-[(2R,3S,5S)-5-(hydroxymethyl)-3-methoxy-4-methyloxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide
CID 130474505
[(2R,3R,4R,5R)-2-(4-acetamido-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] acetate
CID 101011047
[(2R,3R,4S,5R)-2-(4-acetamido-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]methyl acetate
CID 11175221
N-[1-[(2R,3S,5R)-5-ethyl-3,4-dimethoxyoxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide
CID 130467437
N-[1-[(2R,3R,4R,5R)-5-(aminomethyl)-4-hydroxy-3-methoxyoxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide
CID 177291438
2-[[(2R,5R)-2-(4-acetamido-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-(2-acetyloxyethoxy)methoxy]ethyl acetate
CID 70953080
2-[[(2R,5R)-2-(4-acetamido-2-oxopyrimidin-1-yl)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)oxolan-3-yl]oxy-(2-acetyloxyethoxy)methoxy]ethyl acetate
CID 70956038
[(2R,3R,4R,5R)-2-(hydroxymethyl)-5-[2-oxo-4-(propanoylamino)pyrimidin-1-yl]-4-propanoyloxyoxolan-3-yl] propanoate
CID 54357804
[(2R,3S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] acetate
CID 688454
[5-[4-(2,2-dimethylpropanoylamino)-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl 2,2-dimethylpropanoate
CID 3569985
[5-(4-acetamido-2-oxopyrimidin-1-yl)-3-acetyloxy-4-bromooxolan-2-yl]methyl acetate
CID 14750584
[(2R,3R,4R,5R)-2-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]-5-(hydroxymethyl)-4-propan-2-yloxycarbonyloxyoxolan-3-yl] propan-2-yl carbonate
CID 172874291

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5S)-2-(4-acetamido-2-oxopyrimidin-1-yl)-5-(hydroxymethyl)-4-methyloxolan-3-yl]oxymethyl 2,2-dimethylpropanoate?
The IUPAC name of [(2R,3S,5S)-2-(4-acetamido-2-oxopyrimidin-1-yl)-5-(hydroxymethyl)-4-methyloxolan-3-yl]oxymethyl 2,2-dimethylpropanoate (CID 130474501) is [(2R,3S,5S)-2-(4-acetamido-2-oxopyrimidin-1-yl)-5-(hydroxymethyl)-4-methyloxolan-3-yl]oxymethyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(2R,3S,5S)-2-(4-acetamido-2-oxopyrimidin-1-yl)-5-(hydroxymethyl)-4-methyloxolan-3-yl]oxymethyl 2,2-dimethylpropanoate?
The canonical SMILES for [(2R,3S,5S)-2-(4-acetamido-2-oxopyrimidin-1-yl)-5-(hydroxymethyl)-4-methyloxolan-3-yl]oxymethyl 2,2-dimethylpropanoate is CC(=O)Nc1ccn([C@@H]2O[C@H](CO)C(C)[C@@H]2OCOC(=O)C(C)(C)C)c(=O)n1.
What is the InChIKey of [(2R,3S,5S)-2-(4-acetamido-2-oxopyrimidin-1-yl)-5-(hydroxymethyl)-4-methyloxolan-3-yl]oxymethyl 2,2-dimethylpropanoate?
The InChIKey is ULLCYZGEZPFVTA-HZBOJJJBSA-N. The full InChI is InChI=1S/C18H27N3O7/c1-10-12(8-22)28-15(14(10)26-9-27-16(24)18(3,4)5)21-7-6-13(19-11(2)23)20-17(21)25/h6-7,10,12,14-15,22H,8-9H2,1-5H3,(H,19,20,23,25)/t10?,12-,14+,15-/m1/s1.
What are the key properties of [(2R,3S,5S)-2-(4-acetamido-2-oxopyrimidin-1-yl)-5-(hydroxymethyl)-4-methyloxolan-3-yl]oxymethyl 2,2-dimethylpropanoate?
[(2R,3S,5S)-2-(4-acetamido-2-oxopyrimidin-1-yl)-5-(hydroxymethyl)-4-methyloxolan-3-yl]oxymethyl 2,2-dimethylpropanoate has a molecular weight of 397.43 g/mol, XLogP of 0.66, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5S)-2-(4-acetamido-2-oxopyrimidin-1-yl)-5-(hydroxymethyl)-4-methyloxolan-3-yl]oxymethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 130474501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).