[(2R,3R,4S,5R)-3,4-diacetyloxy-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)oxolan-2-yl]methyl acetate

C14H18N4O8 — CID 92528664

IUPAC[(2R,3R,4S,5R)-3,4-diacetyloxy-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](n2cnc(N)nc2=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C14H18N4O8/c1-6(19)23-4-9-10(24-7(2)20)11(25-8(3)21)12(26-9)18-5-16-13(15)17-14(18)22/h5,9-12H,4H2,1-3H3,(H2,15,17,22)/t9-,10-,11+,12-/m1/s1
InChIKeyOTQJVHISAFFLMA-WISYIIOYSA-N
MW370.32 g/mol
LogP-1.46
Rot. Bonds5

About [(2R,3R,4S,5R)-3,4-diacetyloxy-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)oxolan-2-yl]methyl acetate

[(2R,3R,4S,5R)-3,4-diacetyloxy-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)oxolan-2-yl]methyl acetate (PubChem CID 92528664) has the molecular formula C14H18N4O8 and a molecular weight of 370.32 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-3,4-diacetyloxy-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)oxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R)-3,4-diacetyloxy-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)oxolan-2-yl]methyl acetate
PubChem CID92528664
Molecular FormulaC14H18N4O8
Molecular Weight370.32 g/mol
Exact Mass370.11
IUPAC Name[(2R,3R,4S,5R)-3,4-diacetyloxy-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](n2cnc(N)nc2=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C14H18N4O8/c1-6(19)23-4-9-10(24-7(2)20)11(25-8(3)21)12(26-9)18-5-16-13(15)17-14(18)22/h5,9-12H,4H2,1-3H3,(H2,15,17,22)/t9-,10-,11+,12-/m1/s1
InChIKeyOTQJVHISAFFLMA-WISYIIOYSA-N
XLogP-1.46
TPSA161.93 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.32
LogP ≤ 5-1.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-3,4-diacetyloxy-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)oxolan-2-yl]methyl acetate?
The IUPAC name of [(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) is [(2R,3R,4S,5R)-3,4-diacetyloxy-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)oxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R)-3,4-diacetyloxy-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)oxolan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R)-3,4-diacetyloxy-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)oxolan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](n2cnc(N)nc2=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5R)-3,4-diacetyloxy-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)oxolan-2-yl]methyl acetate?
The InChIKey is OTQJVHISAFFLMA-WISYIIOYSA-N. The full InChI is InChI=1S/C14H18N4O8/c1-6(19)23-4-9-10(24-7(2)20)11(25-8(3)21)12(26-9)18-5-16-13(15)17-14(18)22/h5,9-12H,4H2,1-3H3,(H2,15,17,22)/t9-,10-,11+,12-/m1/s1.
What are the key properties of [(2R,3R,4S,5R)-3,4-diacetyloxy-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)oxolan-2-yl]methyl acetate?
[(2R,3R,4S,5R)-3,4-diacetyloxy-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)oxolan-2-yl]methyl acetate has a molecular weight of 370.32 g/mol, XLogP of -1.46, 5 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R)-3,4-diacetyloxy-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)oxolan-2-yl]methyl acetate is sourced from PubChem (CID 92528664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).