(4-methoxyphenyl) [(2S,4S)-4-[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]-1,3-dioxolan-2-yl]methyl carbonate

C24H23N3O9 — CID 59035801

IUPAC(4-methoxyphenyl) [(2S,4S)-4-[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]-1,3-dioxolan-2-yl]methyl carbonate
SMILESCOc1ccc(OC(=O)OC[C@H]2OC[C@@H](n3ccc(NC(=O)OCc4ccccc4)nc3=O)O2)cc1
InChIInChI=1S/C24H23N3O9/c1-31-17-7-9-18(10-8-17)35-24(30)34-15-21-32-14-20(36-21)27-12-11-19(25-22(27)28)26-23(29)33-13-16-5-3-2-4-6-16/h2-12,20-21H,13-15H2,1H3,(H,25,26,28,29)/t20-,21-/m0/s1
InChIKeyHCWMOCIXUZIRFH-SFTDATJTSA-N
MW497.46 g/mol
LogP3.09
Rot. Bonds8

About (4-methoxyphenyl) [(2S,4S)-4-[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]-1,3-dioxolan-2-yl]methyl carbonate

(4-methoxyphenyl) [(2S,4S)-4-[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]-1,3-dioxolan-2-yl]methyl carbonate (PubChem CID 59035801) has the molecular formula C24H23N3O9 and a molecular weight of 497.46 g/mol. Its IUPAC name is (4-methoxyphenyl) [(2S,4S)-4-[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]-1,3-dioxolan-2-yl]methyl carbonate.

Molecular Properties

Compound Name(4-methoxyphenyl) [(2S,4S)-4-[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]-1,3-dioxolan-2-yl]methyl carbonate
PubChem CID59035801
Molecular FormulaC24H23N3O9
Molecular Weight497.46 g/mol
Exact Mass497.14
IUPAC Name(4-methoxyphenyl) [(2S,4S)-4-[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]-1,3-dioxolan-2-yl]methyl carbonate
SMILESCOc1ccc(OC(=O)OC[C@H]2OC[C@@H](n3ccc(NC(=O)OCc4ccccc4)nc3=O)O2)cc1
InChIInChI=1S/C24H23N3O9/c1-31-17-7-9-18(10-8-17)35-24(30)34-15-21-32-14-20(36-21)27-12-11-19(25-22(27)28)26-23(29)33-13-16-5-3-2-4-6-16/h2-12,20-21H,13-15H2,1H3,(H,25,26,28,29)/t20-,21-/m0/s1
InChIKeyHCWMOCIXUZIRFH-SFTDATJTSA-N
XLogP3.09
TPSA136.44 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.46
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

N-[2-oxo-1-[(2S,4S)-2-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]pyrimidin-4-yl]acetamide
CID 11002465
[4-[4-[(4-nitrophenyl)methoxycarbonylamino]-2-oxopyrimidin-1-yl]-1,3-dioxolan-2-yl]methyl (4-nitrophenyl)methyl carbonate
CID 72634930
[(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl 4-hexylbenzoate;[(2S,4S)-4-[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]-1,3-dioxolan-2-yl]methyl 4-hexylbenzoate
CID 159437595
[(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl 4-pentylcyclohexane-1-carboxylate;ethanol;[(2S,4S)-4-[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]-1,3-dioxolan-2-yl]methyl 4-pentylcyclohexane-1-carboxylate
CID 157101180
benzyl N-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate
CID 10484528
benzyl N-[1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate
CID 10665195
1-benzyl-3-[1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]-2-oxopyrimidin-4-yl]urea
CID 59035568
[(2S,4S)-4-[4-(dimethylaminomethylideneamino)-2-oxopyrimidin-1-yl]-1,3-dioxolan-2-yl]methyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 59035796
ethyl N-[1-[(2S,4S)-2-formyl-1,3-dioxolan-4-yl]-2-oxopyrimidin-4-yl]carbamate
CID 142134209
(4-methoxyphenyl)methyl N-[1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate
CID 56948995
N-[2-oxo-1-[(2R,5R)-2-(phenylmethoxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-4-yl]acetamide
CID 11360415
benzyl N-[1-[(2R,4R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy-[hydroxy(phenylmethoxy)phosphoryl]oxyphosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate
CID 89327375

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl) [(2S,4S)-4-[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]-1,3-dioxolan-2-yl]methyl carbonate?
The IUPAC name of (4-methoxyphenyl) [(2S,4S)-4-[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]-1,3-dioxolan-2-yl]methyl carbonate (CID 59035801) is (4-methoxyphenyl) [(2S,4S)-4-[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]-1,3-dioxolan-2-yl]methyl carbonate.
What is the SMILES notation for (4-methoxyphenyl) [(2S,4S)-4-[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]-1,3-dioxolan-2-yl]methyl carbonate?
The canonical SMILES for (4-methoxyphenyl) [(2S,4S)-4-[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]-1,3-dioxolan-2-yl]methyl carbonate is COc1ccc(OC(=O)OC[C@H]2OC[C@@H](n3ccc(NC(=O)OCc4ccccc4)nc3=O)O2)cc1.
What is the InChIKey of (4-methoxyphenyl) [(2S,4S)-4-[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]-1,3-dioxolan-2-yl]methyl carbonate?
The InChIKey is HCWMOCIXUZIRFH-SFTDATJTSA-N. The full InChI is InChI=1S/C24H23N3O9/c1-31-17-7-9-18(10-8-17)35-24(30)34-15-21-32-14-20(36-21)27-12-11-19(25-22(27)28)26-23(29)33-13-16-5-3-2-4-6-16/h2-12,20-21H,13-15H2,1H3,(H,25,26,28,29)/t20-,21-/m0/s1.
What are the key properties of (4-methoxyphenyl) [(2S,4S)-4-[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]-1,3-dioxolan-2-yl]methyl carbonate?
(4-methoxyphenyl) [(2S,4S)-4-[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]-1,3-dioxolan-2-yl]methyl carbonate has a molecular weight of 497.46 g/mol, XLogP of 3.09, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl) [(2S,4S)-4-[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]-1,3-dioxolan-2-yl]methyl carbonate is sourced from PubChem (CID 59035801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).