[(2R,3R,5R)-3,4-diacetyloxy-5-(3-carbamoyl-2-oxopyrazin-1-yl)oxolan-2-yl]methyl acetate;[(2R,3R,5R)-3,4-diacetyloxy-5-[3-(2,2-dimethylpropanoylcarbamoyl)-2-oxopyrazin-1-yl]oxolan-2-yl]methyl acetate

C37H46N6O19 — CID 158656681

IUPAC[(2R,3R,5R)-3,4-diacetyloxy-5-(3-carbamoyl-2-oxopyrazin-1-yl)oxolan-2-yl]methyl acetate;[(2R,3R,5R)-3,4-diacetyloxy-5-[3-(2,2-dimethylpropanoylcarbamoyl)-2-oxopyrazin-1-yl]oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](n2ccnc(C(=O)NC(=O)C(C)(C)C)c2=O)C(OC(C)=O)[C@@H]1OC(C)=O.CC(=O)OC[C@H]1O[C@@H](n2ccnc(C(N)=O)c2=O)C(OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C21H27N3O10.C16H19N3O9/c1-10(25)31-9-13-15(32-11(2)26)16(33-12(3)27)19(34-13)24-8-7-22-14(18(24)29)17(28)23-20(30)21(4,5)6;1-7(20)25-6-10-12(26-8(2)21)13(27-9(3)22)16(28-10)19-5-4-18-11(14(17)23)15(19)24/h7-8,13,15-16,19H,9H2,1-6H3,(H,23,28,30);4-5,10,12-13,16H,6H2,1-3H3,(H2,17,23)/t13-,15-,16?,19-;10-,12-,13?,16-/m11/s1
InChIKeyICFLPUMJZPEQIJ-OZMLCXBKSA-N
MW878.80 g/mol
LogP-1.46
Rot. Bonds12

About [(2R,3R,5R)-3,4-diacetyloxy-5-(3-carbamoyl-2-oxopyrazin-1-yl)oxolan-2-yl]methyl acetate;[(2R,3R,5R)-3,4-diacetyloxy-5-[3-(2,2-dimethylpropanoylcarbamoyl)-2-oxopyrazin-1-yl]oxolan-2-yl]methyl acetate

[(2R,3R,5R)-3,4-diacetyloxy-5-(3-carbamoyl-2-oxopyrazin-1-yl)oxolan-2-yl]methyl acetate;[(2R,3R,5R)-3,4-diacetyloxy-5-[3-(2,2-dimethylpropanoylcarbamoyl)-2-oxopyrazin-1-yl]oxolan-2-yl]methyl acetate (PubChem CID 158656681) has the molecular formula C37H46N6O19 and a molecular weight of 878.80 g/mol. Its IUPAC name is [(2R,3R,5R)-3,4-diacetyloxy-5-(3-carbamoyl-2-oxopyrazin-1-yl)oxolan-2-yl]methyl acetate;[(2R,3R,5R)-3,4-diacetyloxy-5-[3-(2,2-dimethylpropanoylcarbamoyl)-2-oxopyrazin-1-yl]oxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,5R)-3,4-diacetyloxy-5-(3-carbamoyl-2-oxopyrazin-1-yl)oxolan-2-yl]methyl acetate;[(2R,3R,5R)-3,4-diacetyloxy-5-[3-(2,2-dimethylpropanoylcarbamoyl)-2-oxopyrazin-1-yl]oxolan-2-yl]methyl acetate
PubChem CID158656681
Molecular FormulaC37H46N6O19
Molecular Weight878.80 g/mol
Exact Mass878.28
IUPAC Name[(2R,3R,5R)-3,4-diacetyloxy-5-(3-carbamoyl-2-oxopyrazin-1-yl)oxolan-2-yl]methyl acetate;[(2R,3R,5R)-3,4-diacetyloxy-5-[3-(2,2-dimethylpropanoylcarbamoyl)-2-oxopyrazin-1-yl]oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](n2ccnc(C(=O)NC(=O)C(C)(C)C)c2=O)C(OC(C)=O)[C@@H]1OC(C)=O.CC(=O)OC[C@H]1O[C@@H](n2ccnc(C(N)=O)c2=O)C(OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C21H27N3O10.C16H19N3O9/c1-10(25)31-9-13-15(32-11(2)26)16(33-12(3)27)19(34-13)24-8-7-22-14(18(24)29)17(28)23-20(30)21(4,5)6;1-7(20)25-6-10-12(26-8(2)21)13(27-9(3)22)16(28-10)19-5-4-18-11(14(17)23)15(19)24/h7-8,13,15-16,19H,9H2,1-6H3,(H,23,28,30);4-5,10,12-13,16H,6H2,1-3H3,(H2,17,23)/t13-,15-,16?,19-;10-,12-,13?,16-/m11/s1
InChIKeyICFLPUMJZPEQIJ-OZMLCXBKSA-N
XLogP-1.46
TPSA335.30 Ų
H-Bond Donors2
H-Bond Acceptors23
Rotatable Bonds12
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500878.80
LogP ≤ 5-1.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze [(2R,3R,5R)-3,4-diacetyloxy-5-(3-carbamoyl-2-oxopyrazin-1-yl)oxolan-2-yl]methyl acetate;[(2R,3R,5R)-3,4-diacetyloxy-5-[3-(2,2-dimethylpropanoylcarbamoyl)-2-oxopyrazin-1-yl]oxolan-2-yl]methyl acetate with MolForge

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Related Compounds

[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4-carbamoyl-5-ethynylimidazol-1-yl)oxolan-2-yl]methyl acetate
CID 14803152
methyl (Z)-3-[5-carbamoyl-3-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]imidazol-4-yl]prop-2-enoate
CID 14132882
methyl 4-[(2R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]-3-oxopyrazine-2-carboxylate
CID 70829105
[(2R,3R,4S,5R)-3,4-diacetyloxy-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)oxolan-2-yl]methyl acetate
CID 92528664
[(2R,3R,4R,5R)-5-[2-acetamido-6-(2,2-dimethylpropanoylamino)purin-9-yl]-3,4-diacetyloxyoxolan-2-yl]methyl acetate
CID 11656694
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4-(15N)azanyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 10690498
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(1,5-dioxo-2-benzazepin-2-yl)oxan-2-yl]methyl acetate
CID 25193345
[3,4-diacetyloxy-5-(4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl acetate
CID 135527153
[(2R,3S,4R,5R)-3,4-diacetyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 12896719
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[2-oxo-4-(trimethylsilylamino)-1,3,5-triazin-1-yl]oxolan-2-yl]methyl acetate
CID 53375611
[(2R,3S,5R)-3,4-diacetyloxy-5-[2-oxo-4-(trimethylsilylamino)-1,3,5-triazin-1-yl]oxolan-2-yl]methyl acetate
CID 59600113
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4-butoxy-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 10928045

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,5R)-3,4-diacetyloxy-5-(3-carbamoyl-2-oxopyrazin-1-yl)oxolan-2-yl]methyl acetate;[(2R,3R,5R)-3,4-diacetyloxy-5-[3-(2,2-dimethylpropanoylcarbamoyl)-2-oxopyrazin-1-yl]oxolan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,5R)-3,4-diacetyloxy-5-(3-carbamoyl-2-oxopyrazin-1-yl)oxolan-2-yl]methyl acetate;[(2R,3R,5R)-3,4-diacetyloxy-5-[3-(2,2-dimethylpropanoylcarbamoyl)-2-oxopyrazin-1-yl]oxolan-2-yl]methyl acetate (CID 158656681) is [(2R,3R,5R)-3,4-diacetyloxy-5-(3-carbamoyl-2-oxopyrazin-1-yl)oxolan-2-yl]methyl acetate;[(2R,3R,5R)-3,4-diacetyloxy-5-[3-(2,2-dimethylpropanoylcarbamoyl)-2-oxopyrazin-1-yl]oxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,5R)-3,4-diacetyloxy-5-(3-carbamoyl-2-oxopyrazin-1-yl)oxolan-2-yl]methyl acetate;[(2R,3R,5R)-3,4-diacetyloxy-5-[3-(2,2-dimethylpropanoylcarbamoyl)-2-oxopyrazin-1-yl]oxolan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,5R)-3,4-diacetyloxy-5-(3-carbamoyl-2-oxopyrazin-1-yl)oxolan-2-yl]methyl acetate;[(2R,3R,5R)-3,4-diacetyloxy-5-[3-(2,2-dimethylpropanoylcarbamoyl)-2-oxopyrazin-1-yl]oxolan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](n2ccnc(C(=O)NC(=O)C(C)(C)C)c2=O)C(OC(C)=O)[C@@H]1OC(C)=O.CC(=O)OC[C@H]1O[C@@H](n2ccnc(C(N)=O)c2=O)C(OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,5R)-3,4-diacetyloxy-5-(3-carbamoyl-2-oxopyrazin-1-yl)oxolan-2-yl]methyl acetate;[(2R,3R,5R)-3,4-diacetyloxy-5-[3-(2,2-dimethylpropanoylcarbamoyl)-2-oxopyrazin-1-yl]oxolan-2-yl]methyl acetate?
The InChIKey is ICFLPUMJZPEQIJ-OZMLCXBKSA-N. The full InChI is InChI=1S/C21H27N3O10.C16H19N3O9/c1-10(25)31-9-13-15(32-11(2)26)16(33-12(3)27)19(34-13)24-8-7-22-14(18(24)29)17(28)23-20(30)21(4,5)6;1-7(20)25-6-10-12(26-8(2)21)13(27-9(3)22)16(28-10)19-5-4-18-11(14(17)23)15(19)24/h7-8,13,15-16,19H,9H2,1-6H3,(H,23,28,30);4-5,10,12-13,16H,6H2,1-3H3,(H2,17,23)/t13-,15-,16?,19-;10-,12-,13?,16-/m11/s1.
What are the key properties of [(2R,3R,5R)-3,4-diacetyloxy-5-(3-carbamoyl-2-oxopyrazin-1-yl)oxolan-2-yl]methyl acetate;[(2R,3R,5R)-3,4-diacetyloxy-5-[3-(2,2-dimethylpropanoylcarbamoyl)-2-oxopyrazin-1-yl]oxolan-2-yl]methyl acetate?
[(2R,3R,5R)-3,4-diacetyloxy-5-(3-carbamoyl-2-oxopyrazin-1-yl)oxolan-2-yl]methyl acetate;[(2R,3R,5R)-3,4-diacetyloxy-5-[3-(2,2-dimethylpropanoylcarbamoyl)-2-oxopyrazin-1-yl]oxolan-2-yl]methyl acetate has a molecular weight of 878.80 g/mol, XLogP of -1.46, 12 rotatable bonds, 2 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,5R)-3,4-diacetyloxy-5-(3-carbamoyl-2-oxopyrazin-1-yl)oxolan-2-yl]methyl acetate;[(2R,3R,5R)-3,4-diacetyloxy-5-[3-(2,2-dimethylpropanoylcarbamoyl)-2-oxopyrazin-1-yl]oxolan-2-yl]methyl acetate is sourced from PubChem (CID 158656681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).