[(2R,3R,4R,5R)-5-deuterio-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]-3,4-bis[(3-hydroxy-2,2-dimethylpropanoyl)oxy]oxolan-2-yl]methyl 3-hydroxy-2,2-dimethylpropanoate

C24H37N3O12 — CID 155606842

IUPAC[(2R,3R,4R,5R)-5-deuterio-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]-3,4-bis[(3-hydroxy-2,2-dimethylpropanoyl)oxy]oxolan-2-yl]methyl 3-hydroxy-2,2-dimethylpropanoate
SMILES[2H][C@@]1(n2ccc(NO)nc2=O)O[C@H](COC(=O)C(C)(C)CO)[C@@H](OC(=O)C(C)(C)CO)[C@H]1OC(=O)C(C)(C)CO
InChIInChI=1S/C24H37N3O12/c1-22(2,10-28)18(31)36-9-13-15(38-19(32)23(3,4)11-29)16(39-20(33)24(5,6)12-30)17(37-13)27-8-7-14(26-35)25-21(27)34/h7-8,13,15-17,28-30,35H,9-12H2,1-6H3,(H,25,26,34)/t13-,15-,16-,17-/m1/s1/i17D
InChIKeyLVDBOVIXSUYQSI-NEYIBDGNSA-N
MW560.58 g/mol
LogP-0.64
Rot. Bonds12

About [(2R,3R,4R,5R)-5-deuterio-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]-3,4-bis[(3-hydroxy-2,2-dimethylpropanoyl)oxy]oxolan-2-yl]methyl 3-hydroxy-2,2-dimethylpropanoate

[(2R,3R,4R,5R)-5-deuterio-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]-3,4-bis[(3-hydroxy-2,2-dimethylpropanoyl)oxy]oxolan-2-yl]methyl 3-hydroxy-2,2-dimethylpropanoate (PubChem CID 155606842) has the molecular formula C24H37N3O12 and a molecular weight of 560.58 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-5-deuterio-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]-3,4-bis[(3-hydroxy-2,2-dimethylpropanoyl)oxy]oxolan-2-yl]methyl 3-hydroxy-2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-5-deuterio-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]-3,4-bis[(3-hydroxy-2,2-dimethylpropanoyl)oxy]oxolan-2-yl]methyl 3-hydroxy-2,2-dimethylpropanoate
PubChem CID155606842
Molecular FormulaC24H37N3O12
Molecular Weight560.58 g/mol
Exact Mass560.24
IUPAC Name[(2R,3R,4R,5R)-5-deuterio-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]-3,4-bis[(3-hydroxy-2,2-dimethylpropanoyl)oxy]oxolan-2-yl]methyl 3-hydroxy-2,2-dimethylpropanoate
SMILES[2H][C@@]1(n2ccc(NO)nc2=O)O[C@H](COC(=O)C(C)(C)CO)[C@@H](OC(=O)C(C)(C)CO)[C@H]1OC(=O)C(C)(C)CO
InChIInChI=1S/C24H37N3O12/c1-22(2,10-28)18(31)36-9-13-15(38-19(32)23(3,4)11-29)16(39-20(33)24(5,6)12-30)17(37-13)27-8-7-14(26-35)25-21(27)34/h7-8,13,15-17,28-30,35H,9-12H2,1-6H3,(H,25,26,34)/t13-,15-,16-,17-/m1/s1/i17D
InChIKeyLVDBOVIXSUYQSI-NEYIBDGNSA-N
XLogP-0.64
TPSA215.97 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.58
LogP ≤ 5-0.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(2R,3R,4R,5R)-3,4-bis(cyclopropanecarbonyloxy)-5-deuterio-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl cyclopropanecarboxylate
CID 155606839
[(2R,3R,4R,5R)-3,4-bis(cyclobutanecarbonyloxy)-5-deuterio-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl cyclobutanecarboxylate;[(2R,3R,4R,5R)-3,4-bis(cyclohexanecarbonyloxy)-5-deuterio-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl cyclohexanecarboxylate;[(2R,3R,4R,5R)-3,4-bis(cyclopentanecarbonyloxy)-5-deuterio-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl cyclopentanecarboxylate;[(2R,3R,4R,5R)-3,4-bis(cyclopropanecarbonyloxy)-5-deuterio-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl cyclopropanecarboxylate
CID 161376882
[(2R,3R,4R,5R)-5-deuterio-3,4-bis(3,3-dimethylbutanoyloxy)-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl 3,3-dimethylbutanoate;[(2R,3R,4R,5R)-5-deuterio-3,4-bis(2,2-dimethylpropanoyloxy)-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl 2,2-dimethylpropanoate;[(2R,3R,4R,5R)-5-deuterio-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate;[(2R,3R,4R,5R)-5-deuterio-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]-3,4-bis(2-propylpentanoyloxy)oxolan-2-yl]methyl 2-propylpentanoate
CID 157278169
S-[2-[[(2R,3R,4R,5R)-5-deuterio-3,4-bis[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy]ethyl] 2,2-dimethylpropanethioate
CID 155606850
[5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl 2,2-dimethylpropanoate
CID 142604179
[(2R,3S,4R,5R)-5-deuterio-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl (2R)-2-amino-3-(4-hydroxyphenyl)propanoate
CID 155606834
1-[(2R,4S,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-4-(hydroxyamino)pyrimidin-2-one
CID 169066976
1-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-4-(hydroxyamino)pyrimidin-2-one
CID 169173352
[(2R,3R,4R,5R)-2-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]-5-(hydroxymethyl)-4-propan-2-yloxycarbonyloxyoxolan-3-yl] propan-2-yl carbonate
CID 172874291
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-deuterio-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 156565687
[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl 2-aminoacetate
CID 155606814
chloromethane;ethane;4-(hydroxyamino)-1-[5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 169252416

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-5-deuterio-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]-3,4-bis[(3-hydroxy-2,2-dimethylpropanoyl)oxy]oxolan-2-yl]methyl 3-hydroxy-2,2-dimethylpropanoate?
The IUPAC name of [(2R,3R,4R,5R)-5-deuterio-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]-3,4-bis[(3-hydroxy-2,2-dimethylpropanoyl)oxy]oxolan-2-yl]methyl 3-hydroxy-2,2-dimethylpropanoate (CID 155606842) is [(2R,3R,4R,5R)-5-deuterio-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]-3,4-bis[(3-hydroxy-2,2-dimethylpropanoyl)oxy]oxolan-2-yl]methyl 3-hydroxy-2,2-dimethylpropanoate.
What is the SMILES notation for [(2R,3R,4R,5R)-5-deuterio-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]-3,4-bis[(3-hydroxy-2,2-dimethylpropanoyl)oxy]oxolan-2-yl]methyl 3-hydroxy-2,2-dimethylpropanoate?
The canonical SMILES for [(2R,3R,4R,5R)-5-deuterio-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]-3,4-bis[(3-hydroxy-2,2-dimethylpropanoyl)oxy]oxolan-2-yl]methyl 3-hydroxy-2,2-dimethylpropanoate is [2H][C@@]1(n2ccc(NO)nc2=O)O[C@H](COC(=O)C(C)(C)CO)[C@@H](OC(=O)C(C)(C)CO)[C@H]1OC(=O)C(C)(C)CO.
What is the InChIKey of [(2R,3R,4R,5R)-5-deuterio-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]-3,4-bis[(3-hydroxy-2,2-dimethylpropanoyl)oxy]oxolan-2-yl]methyl 3-hydroxy-2,2-dimethylpropanoate?
The InChIKey is LVDBOVIXSUYQSI-NEYIBDGNSA-N. The full InChI is InChI=1S/C24H37N3O12/c1-22(2,10-28)18(31)36-9-13-15(38-19(32)23(3,4)11-29)16(39-20(33)24(5,6)12-30)17(37-13)27-8-7-14(26-35)25-21(27)34/h7-8,13,15-17,28-30,35H,9-12H2,1-6H3,(H,25,26,34)/t13-,15-,16-,17-/m1/s1/i17D.
What are the key properties of [(2R,3R,4R,5R)-5-deuterio-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]-3,4-bis[(3-hydroxy-2,2-dimethylpropanoyl)oxy]oxolan-2-yl]methyl 3-hydroxy-2,2-dimethylpropanoate?
[(2R,3R,4R,5R)-5-deuterio-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]-3,4-bis[(3-hydroxy-2,2-dimethylpropanoyl)oxy]oxolan-2-yl]methyl 3-hydroxy-2,2-dimethylpropanoate has a molecular weight of 560.58 g/mol, XLogP of -0.64, 12 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-5-deuterio-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]-3,4-bis[(3-hydroxy-2,2-dimethylpropanoyl)oxy]oxolan-2-yl]methyl 3-hydroxy-2,2-dimethylpropanoate is sourced from PubChem (CID 155606842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).