benzyl [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate

C22H27N3O10 — CID 11799341

IUPACbenzyl [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate
SMILESCC(C)(C)OC(=O)N(C[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)OC(=O)OCc1ccccc1
InChIInChI=1S/C22H27N3O10/c1-22(2,3)34-20(30)25(35-21(31)32-12-13-7-5-4-6-8-13)11-14-16(27)17(28)18(33-14)24-10-9-15(26)23-19(24)29/h4-10,14,16-18,27-28H,11-12H2,1-3H3,(H,23,26,29)/t14-,16-,17-,18-/m1/s1
InChIKeySHJFGYIRANBGTL-VDHUWJSZSA-N
MW493.47 g/mol
LogP0.66
Rot. Bonds5

About benzyl [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate

benzyl [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate (PubChem CID 11799341) has the molecular formula C22H27N3O10 and a molecular weight of 493.47 g/mol. Its IUPAC name is benzyl [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate.

Molecular Properties

Compound Namebenzyl [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate
PubChem CID11799341
Molecular FormulaC22H27N3O10
Molecular Weight493.47 g/mol
Exact Mass493.17
IUPAC Namebenzyl [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate
SMILESCC(C)(C)OC(=O)N(C[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)OC(=O)OCc1ccccc1
InChIInChI=1S/C22H27N3O10/c1-22(2,3)34-20(30)25(35-21(31)32-12-13-7-5-4-6-8-13)11-14-16(27)17(28)18(33-14)24-10-9-15(26)23-19(24)29/h4-10,14,16-18,27-28H,11-12H2,1-3H3,(H,23,26,29)/t14-,16-,17-,18-/m1/s1
InChIKeySHJFGYIRANBGTL-VDHUWJSZSA-N
XLogP0.66
TPSA169.62 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.47
LogP ≤ 50.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze benzyl [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate with MolForge

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Related Compounds

[(2S)-1-[[(2S)-1-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]azanium chloride
CID 10840529
[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2,2-dimethylpropanoate
CID 677806
1-[(2R,3R,4S,5S)-5-(bromomethyl)-3-hydroxy-4-phenylmethoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 70169760
1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(trityloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 12718291
1-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(trityloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 163284979
1-[(2R,3R,4S,5R)-5-[(benzylamino)oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 54170730
[(2S,3R,4R,5S)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl carbamate
CID 124680568
1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 68666642
1-[(2S,5S)-3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 57303965
1-[(2S,3R,4S,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 71500431
[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-bromoacetate
CID 3082267
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 6029

Frequently Asked Questions

What is the IUPAC name of benzyl [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate?
The IUPAC name of benzyl [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate (CID 11799341) is benzyl [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate.
What is the SMILES notation for benzyl [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate?
The canonical SMILES for benzyl [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate is CC(C)(C)OC(=O)N(C[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)OC(=O)OCc1ccccc1.
What is the InChIKey of benzyl [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate?
The InChIKey is SHJFGYIRANBGTL-VDHUWJSZSA-N. The full InChI is InChI=1S/C22H27N3O10/c1-22(2,3)34-20(30)25(35-21(31)32-12-13-7-5-4-6-8-13)11-14-16(27)17(28)18(33-14)24-10-9-15(26)23-19(24)29/h4-10,14,16-18,27-28H,11-12H2,1-3H3,(H,23,26,29)/t14-,16-,17-,18-/m1/s1.
What are the key properties of benzyl [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate?
benzyl [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate has a molecular weight of 493.47 g/mol, XLogP of 0.66, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate is sourced from PubChem (CID 11799341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).