[(2R,3S,5R)-3-acetyloxy-5-[5-carbamoyl-4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl acetate

C14H18N4O8 — CID 87408932

IUPAC[(2R,3S,5R)-3-acetyloxy-5-[5-carbamoyl-4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](n2cc(C(N)=O)c(NO)nc2=O)C[C@@H]1OC(C)=O
InChIInChI=1S/C14H18N4O8/c1-6(19)24-5-10-9(25-7(2)20)3-11(26-10)18-4-8(12(15)21)13(17-23)16-14(18)22/h4,9-11,23H,3,5H2,1-2H3,(H2,15,21)(H,16,17,22)/t9-,10+,11+/m0/s1
InChIKeyPIDJWARTQCSJLR-HBNTYKKESA-N
MW370.32 g/mol
LogP-1.07
Rot. Bonds6

About [(2R,3S,5R)-3-acetyloxy-5-[5-carbamoyl-4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl acetate

[(2R,3S,5R)-3-acetyloxy-5-[5-carbamoyl-4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl acetate (PubChem CID 87408932) has the molecular formula C14H18N4O8 and a molecular weight of 370.32 g/mol. Its IUPAC name is [(2R,3S,5R)-3-acetyloxy-5-[5-carbamoyl-4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,5R)-3-acetyloxy-5-[5-carbamoyl-4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl acetate
PubChem CID87408932
Molecular FormulaC14H18N4O8
Molecular Weight370.32 g/mol
Exact Mass370.11
IUPAC Name[(2R,3S,5R)-3-acetyloxy-5-[5-carbamoyl-4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](n2cc(C(N)=O)c(NO)nc2=O)C[C@@H]1OC(C)=O
InChIInChI=1S/C14H18N4O8/c1-6(19)24-5-10-9(25-7(2)20)3-11(26-10)18-4-8(12(15)21)13(17-23)16-14(18)22/h4,9-11,23H,3,5H2,1-2H3,(H2,15,21)(H,16,17,22)/t9-,10+,11+/m0/s1
InChIKeyPIDJWARTQCSJLR-HBNTYKKESA-N
XLogP-1.07
TPSA172.07 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.32
LogP ≤ 5-1.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-3-acetyloxy-5-[5-carbamoyl-4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,5R)-3-acetyloxy-5-[5-carbamoyl-4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl acetate (CID 87408932) is [(2R,3S,5R)-3-acetyloxy-5-[5-carbamoyl-4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,5R)-3-acetyloxy-5-[5-carbamoyl-4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,5R)-3-acetyloxy-5-[5-carbamoyl-4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](n2cc(C(N)=O)c(NO)nc2=O)C[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,5R)-3-acetyloxy-5-[5-carbamoyl-4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl acetate?
The InChIKey is PIDJWARTQCSJLR-HBNTYKKESA-N. The full InChI is InChI=1S/C14H18N4O8/c1-6(19)24-5-10-9(25-7(2)20)3-11(26-10)18-4-8(12(15)21)13(17-23)16-14(18)22/h4,9-11,23H,3,5H2,1-2H3,(H2,15,21)(H,16,17,22)/t9-,10+,11+/m0/s1.
What are the key properties of [(2R,3S,5R)-3-acetyloxy-5-[5-carbamoyl-4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl acetate?
[(2R,3S,5R)-3-acetyloxy-5-[5-carbamoyl-4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl acetate has a molecular weight of 370.32 g/mol, XLogP of -1.07, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-3-acetyloxy-5-[5-carbamoyl-4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl acetate is sourced from PubChem (CID 87408932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).