[(2R,3S,5S)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-(4-oxopentanoyloxy)oxolan-2-yl]methyl 4-oxopentanoate

C26H29N3O9 — CID 15946181

IUPAC[(2R,3S,5S)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-(4-oxopentanoyloxy)oxolan-2-yl]methyl 4-oxopentanoate
SMILESCC(=O)CCC(=O)OC[C@H]1O[C@H](n2ccc(NC(=O)c3ccccc3)nc2=O)C[C@@H]1OC(=O)CCC(C)=O
InChIInChI=1S/C26H29N3O9/c1-16(30)8-10-23(32)36-15-20-19(38-24(33)11-9-17(2)31)14-22(37-20)29-13-12-21(28-26(29)35)27-25(34)18-6-4-3-5-7-18/h3-7,12-13,19-20,22H,8-11,14-15H2,1-2H3,(H,27,28,34,35)/t19-,20+,22-/m0/s1
InChIKeyROVLMJUQAVHRCM-VWPQPMDRSA-N
MW527.53 g/mol
LogP1.98
Rot. Bonds12

About [(2R,3S,5S)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-(4-oxopentanoyloxy)oxolan-2-yl]methyl 4-oxopentanoate

[(2R,3S,5S)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-(4-oxopentanoyloxy)oxolan-2-yl]methyl 4-oxopentanoate (PubChem CID 15946181) has the molecular formula C26H29N3O9 and a molecular weight of 527.53 g/mol. Its IUPAC name is [(2R,3S,5S)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-(4-oxopentanoyloxy)oxolan-2-yl]methyl 4-oxopentanoate.

Molecular Properties

Compound Name[(2R,3S,5S)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-(4-oxopentanoyloxy)oxolan-2-yl]methyl 4-oxopentanoate
PubChem CID15946181
Molecular FormulaC26H29N3O9
Molecular Weight527.53 g/mol
Exact Mass527.19
IUPAC Name[(2R,3S,5S)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-(4-oxopentanoyloxy)oxolan-2-yl]methyl 4-oxopentanoate
SMILESCC(=O)CCC(=O)OC[C@H]1O[C@H](n2ccc(NC(=O)c3ccccc3)nc2=O)C[C@@H]1OC(=O)CCC(C)=O
InChIInChI=1S/C26H29N3O9/c1-16(30)8-10-23(32)36-15-20-19(38-24(33)11-9-17(2)31)14-22(37-20)29-13-12-21(28-26(29)35)27-25(34)18-6-4-3-5-7-18/h3-7,12-13,19-20,22H,8-11,14-15H2,1-2H3,(H,27,28,34,35)/t19-,20+,22-/m0/s1
InChIKeyROVLMJUQAVHRCM-VWPQPMDRSA-N
XLogP1.98
TPSA159.96 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.53
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Related Compounds

[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-(4-oxopentanoyloxy)oxolan-2-yl]methyl 4-oxopentanoate
CID 10864348
[(2R,3R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 4-oxopentanoate
CID 172642346
[5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] 4-oxopentanoate
CID 118483571
[(2R,3R,5R)-5-[4-[(4-methoxybenzoyl)amino]-2-oxopyrimidin-1-yl]-2-(trityloxymethyl)oxolan-3-yl] 4-oxopentanoate
CID 99667495
4-[(2S,3R,5S)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-4-oxobutanoic acid
CID 124929492
[(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[4-[[4-[3-(9H-fluoren-9-ylmethoxy)-3-oxopropyl]benzoyl]amino]-2-oxopyrimidin-1-yl]oxolan-3-yl] 4-oxopentanoate
CID 58232029
[(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
4-[[(2S,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-(tritylamino)oxolan-2-yl]methoxy]-4-oxobutanoic acid
CID 10723158
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
[(2R,3R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-methylsulfonyloxyoxolan-2-yl]methyl methanesulfonate
CID 95906158

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5S)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-(4-oxopentanoyloxy)oxolan-2-yl]methyl 4-oxopentanoate?
The IUPAC name of [(2R,3S,5S)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-(4-oxopentanoyloxy)oxolan-2-yl]methyl 4-oxopentanoate (CID 15946181) is [(2R,3S,5S)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-(4-oxopentanoyloxy)oxolan-2-yl]methyl 4-oxopentanoate.
What is the SMILES notation for [(2R,3S,5S)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-(4-oxopentanoyloxy)oxolan-2-yl]methyl 4-oxopentanoate?
The canonical SMILES for [(2R,3S,5S)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-(4-oxopentanoyloxy)oxolan-2-yl]methyl 4-oxopentanoate is CC(=O)CCC(=O)OC[C@H]1O[C@H](n2ccc(NC(=O)c3ccccc3)nc2=O)C[C@@H]1OC(=O)CCC(C)=O.
What is the InChIKey of [(2R,3S,5S)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-(4-oxopentanoyloxy)oxolan-2-yl]methyl 4-oxopentanoate?
The InChIKey is ROVLMJUQAVHRCM-VWPQPMDRSA-N. The full InChI is InChI=1S/C26H29N3O9/c1-16(30)8-10-23(32)36-15-20-19(38-24(33)11-9-17(2)31)14-22(37-20)29-13-12-21(28-26(29)35)27-25(34)18-6-4-3-5-7-18/h3-7,12-13,19-20,22H,8-11,14-15H2,1-2H3,(H,27,28,34,35)/t19-,20+,22-/m0/s1.
What are the key properties of [(2R,3S,5S)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-(4-oxopentanoyloxy)oxolan-2-yl]methyl 4-oxopentanoate?
[(2R,3S,5S)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-(4-oxopentanoyloxy)oxolan-2-yl]methyl 4-oxopentanoate has a molecular weight of 527.53 g/mol, XLogP of 1.98, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5S)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-(4-oxopentanoyloxy)oxolan-2-yl]methyl 4-oxopentanoate is sourced from PubChem (CID 15946181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).