[(2R,3S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] N-benzoylcarbamate

C19H20N4O7 — CID 134930196

IUPAC[(2R,3S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] N-benzoylcarbamate
SMILESCC(=O)Nc1ccn([C@H]2C[C@H](OC(=O)NC(=O)c3ccccc3)[C@@H](CO)O2)c(=O)n1
InChIInChI=1S/C19H20N4O7/c1-11(25)20-15-7-8-23(18(27)21-15)16-9-13(14(10-24)29-16)30-19(28)22-17(26)12-5-3-2-4-6-12/h2-8,13-14,16,24H,9-10H2,1H3,(H,22,26,28)(H,20,21,25,27)/t13-,14+,16+/m0/s1
InChIKeyAHTZBQDIJLXJTR-SQWLQELKSA-N
MW416.39 g/mol
LogP0.42
Rot. Bonds5

About [(2R,3S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] N-benzoylcarbamate

[(2R,3S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] N-benzoylcarbamate (PubChem CID 134930196) has the molecular formula C19H20N4O7 and a molecular weight of 416.39 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] N-benzoylcarbamate.

Molecular Properties

Compound Name[(2R,3S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] N-benzoylcarbamate
PubChem CID134930196
Molecular FormulaC19H20N4O7
Molecular Weight416.39 g/mol
Exact Mass416.13
IUPAC Name[(2R,3S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] N-benzoylcarbamate
SMILESCC(=O)Nc1ccn([C@H]2C[C@H](OC(=O)NC(=O)c3ccccc3)[C@@H](CO)O2)c(=O)n1
InChIInChI=1S/C19H20N4O7/c1-11(25)20-15-7-8-23(18(27)21-15)16-9-13(14(10-24)29-16)30-19(28)22-17(26)12-5-3-2-4-6-12/h2-8,13-14,16,24H,9-10H2,1H3,(H,22,26,28)(H,20,21,25,27)/t13-,14+,16+/m0/s1
InChIKeyAHTZBQDIJLXJTR-SQWLQELKSA-N
XLogP0.42
TPSA148.85 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.39
LogP ≤ 50.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

[(2R,3S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] acetate
CID 688454
[(2R,3R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 4-oxopentanoate
CID 172642346
[(2R,3S,5S)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 2-methylpropanoate
CID 11895013
[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 2-methyl-3-oxobutanoate
CID 141051128
[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphite
CID 57341043
N-[1-[(2S,4R,5S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 56845776
N-[1-[(2R,4S,5R)-4-deuterio-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 101240652
[(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
[(2R,3S,5R)-2-(hydroxymethyl)-5-[4-[[2-(methylamino)benzoyl]amino]-2-oxopyrimidin-1-yl]oxolan-3-yl] 2-(methylamino)benzoate
CID 10672809
N-[1-[(2R,5R)-4-hydroxy-5-(2-oxopropyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 57135950
[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-methylsulfonyloxyoxolan-2-yl]methyl methanesulfonate
CID 15124190

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] N-benzoylcarbamate?
The IUPAC name of [(2R,3S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] N-benzoylcarbamate (CID 134930196) is [(2R,3S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] N-benzoylcarbamate.
What is the SMILES notation for [(2R,3S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] N-benzoylcarbamate?
The canonical SMILES for [(2R,3S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] N-benzoylcarbamate is CC(=O)Nc1ccn([C@H]2C[C@H](OC(=O)NC(=O)c3ccccc3)[C@@H](CO)O2)c(=O)n1.
What is the InChIKey of [(2R,3S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] N-benzoylcarbamate?
The InChIKey is AHTZBQDIJLXJTR-SQWLQELKSA-N. The full InChI is InChI=1S/C19H20N4O7/c1-11(25)20-15-7-8-23(18(27)21-15)16-9-13(14(10-24)29-16)30-19(28)22-17(26)12-5-3-2-4-6-12/h2-8,13-14,16,24H,9-10H2,1H3,(H,22,26,28)(H,20,21,25,27)/t13-,14+,16+/m0/s1.
What are the key properties of [(2R,3S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] N-benzoylcarbamate?
[(2R,3S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] N-benzoylcarbamate has a molecular weight of 416.39 g/mol, XLogP of 0.42, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] N-benzoylcarbamate is sourced from PubChem (CID 134930196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).