[(2R,3R,4R)-5-(4-benzamido-5-iodo-2-oxopyrimidin-1-yl)-4-benzoyloxy-2-ethyloxolan-3-yl] benzoate

C31H26IN3O7 — CID 170041815

IUPAC[(2R,3R,4R)-5-(4-benzamido-5-iodo-2-oxopyrimidin-1-yl)-4-benzoyloxy-2-ethyloxolan-3-yl] benzoate
SMILESCC[C@H]1OC(n2cc(I)c(NC(=O)c3ccccc3)nc2=O)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C31H26IN3O7/c1-2-23-24(41-29(37)20-14-8-4-9-15-20)25(42-30(38)21-16-10-5-11-17-21)28(40-23)35-18-22(32)26(34-31(35)39)33-27(36)19-12-6-3-7-13-19/h3-18,23-25,28H,2H2,1H3,(H,33,34,36,39)/t23-,24-,25-,28?/m1/s1
InChIKeyMLMXZZBRONWDMH-WBBDMOGHSA-N
MW679.47 g/mol
LogP4.86
Rot. Bonds8

About [(2R,3R,4R)-5-(4-benzamido-5-iodo-2-oxopyrimidin-1-yl)-4-benzoyloxy-2-ethyloxolan-3-yl] benzoate

[(2R,3R,4R)-5-(4-benzamido-5-iodo-2-oxopyrimidin-1-yl)-4-benzoyloxy-2-ethyloxolan-3-yl] benzoate (PubChem CID 170041815) has the molecular formula C31H26IN3O7 and a molecular weight of 679.47 g/mol. Its IUPAC name is [(2R,3R,4R)-5-(4-benzamido-5-iodo-2-oxopyrimidin-1-yl)-4-benzoyloxy-2-ethyloxolan-3-yl] benzoate.

Molecular Properties

Compound Name[(2R,3R,4R)-5-(4-benzamido-5-iodo-2-oxopyrimidin-1-yl)-4-benzoyloxy-2-ethyloxolan-3-yl] benzoate
PubChem CID170041815
Molecular FormulaC31H26IN3O7
Molecular Weight679.47 g/mol
Exact Mass679.08
IUPAC Name[(2R,3R,4R)-5-(4-benzamido-5-iodo-2-oxopyrimidin-1-yl)-4-benzoyloxy-2-ethyloxolan-3-yl] benzoate
SMILESCC[C@H]1OC(n2cc(I)c(NC(=O)c3ccccc3)nc2=O)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C31H26IN3O7/c1-2-23-24(41-29(37)20-14-8-4-9-15-20)25(42-30(38)21-16-10-5-11-17-21)28(40-23)35-18-22(32)26(34-31(35)39)33-27(36)19-12-6-3-7-13-19/h3-18,23-25,28H,2H2,1H3,(H,33,34,36,39)/t23-,24-,25-,28?/m1/s1
InChIKeyMLMXZZBRONWDMH-WBBDMOGHSA-N
XLogP4.86
TPSA125.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500679.47
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

[(2R,3S,5R)-5-(4-amino-5-methoxy-2-oxopyrimidin-1-yl)-4-benzoyloxy-2-ethyloxolan-3-yl] benzoate
CID 118149123
N-[1-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-5-iodo-2-oxopyrimidin-4-yl]benzamide
CID 122232762
N-[1-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-methoxyoxolan-2-yl]-5-iodo-2-oxopyrimidin-4-yl]benzamide
CID 146242415
[(2R,4S,5R)-4-benzoyloxy-5-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-2-ethyloxolan-3-yl] benzoate
CID 121391376
[(2R,3R,4R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-4-benzoyloxy-2-(cyanomethyl)oxolan-3-yl] benzoate
CID 132503492
[(2R,3R,4R,5S,6R,7R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-4,5,6-tributoxy-7-(butoxymethyl)oxepan-3-yl] benzoate
CID 71171726
[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(5-ethyl-4-methoxy-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 14135541
[(2R,3S,4S,5R)-4-acetyloxy-5-(4-benzamido-2-oxo-5-propylpyrimidin-1-yl)-3-bromooxolan-2-yl]methyl acetate
CID 67465679
4-[(2R,4S,5R)-5-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-4-oxobutanoic acid
CID 130474583
[(2R,5R)-5-(6-benzamidopurin-9-yl)-4-benzoyloxy-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 51063309
[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 11376313
[(2S,3S,4R,5S)-3,4-dibenzoyloxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 90722780

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R)-5-(4-benzamido-5-iodo-2-oxopyrimidin-1-yl)-4-benzoyloxy-2-ethyloxolan-3-yl] benzoate?
The IUPAC name of [(2R,3R,4R)-5-(4-benzamido-5-iodo-2-oxopyrimidin-1-yl)-4-benzoyloxy-2-ethyloxolan-3-yl] benzoate (CID 170041815) is [(2R,3R,4R)-5-(4-benzamido-5-iodo-2-oxopyrimidin-1-yl)-4-benzoyloxy-2-ethyloxolan-3-yl] benzoate.
What is the SMILES notation for [(2R,3R,4R)-5-(4-benzamido-5-iodo-2-oxopyrimidin-1-yl)-4-benzoyloxy-2-ethyloxolan-3-yl] benzoate?
The canonical SMILES for [(2R,3R,4R)-5-(4-benzamido-5-iodo-2-oxopyrimidin-1-yl)-4-benzoyloxy-2-ethyloxolan-3-yl] benzoate is CC[C@H]1OC(n2cc(I)c(NC(=O)c3ccccc3)nc2=O)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(2R,3R,4R)-5-(4-benzamido-5-iodo-2-oxopyrimidin-1-yl)-4-benzoyloxy-2-ethyloxolan-3-yl] benzoate?
The InChIKey is MLMXZZBRONWDMH-WBBDMOGHSA-N. The full InChI is InChI=1S/C31H26IN3O7/c1-2-23-24(41-29(37)20-14-8-4-9-15-20)25(42-30(38)21-16-10-5-11-17-21)28(40-23)35-18-22(32)26(34-31(35)39)33-27(36)19-12-6-3-7-13-19/h3-18,23-25,28H,2H2,1H3,(H,33,34,36,39)/t23-,24-,25-,28?/m1/s1.
What are the key properties of [(2R,3R,4R)-5-(4-benzamido-5-iodo-2-oxopyrimidin-1-yl)-4-benzoyloxy-2-ethyloxolan-3-yl] benzoate?
[(2R,3R,4R)-5-(4-benzamido-5-iodo-2-oxopyrimidin-1-yl)-4-benzoyloxy-2-ethyloxolan-3-yl] benzoate has a molecular weight of 679.47 g/mol, XLogP of 4.86, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R)-5-(4-benzamido-5-iodo-2-oxopyrimidin-1-yl)-4-benzoyloxy-2-ethyloxolan-3-yl] benzoate is sourced from PubChem (CID 170041815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).