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

C14H19N3O6 — CID 67463807

IUPAC[(2S,4R,5R)-4-acetyloxy-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1C[C@@H](OC(C)=O)[C@H](n2cc(C)c(N)nc2=O)O1
InChIInChI=1S/C14H19N3O6/c1-7-5-17(14(20)16-12(7)15)13-11(22-9(3)19)4-10(23-13)6-21-8(2)18/h5,10-11,13H,4,6H2,1-3H3,(H2,15,16,20)/t10-,11+,13+/m0/s1
InChIKeyNGSMRYDCSQIGAT-DMDPSCGWSA-N
MW325.32 g/mol
LogP-0.08
Rot. Bonds4

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

[(2S,4R,5R)-4-acetyloxy-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl acetate (PubChem CID 67463807) has the molecular formula C14H19N3O6 and a molecular weight of 325.32 g/mol. Its IUPAC name is [(2S,4R,5R)-4-acetyloxy-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,4R,5R)-4-acetyloxy-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
PubChem CID67463807
Molecular FormulaC14H19N3O6
Molecular Weight325.32 g/mol
Exact Mass325.13
IUPAC Name[(2S,4R,5R)-4-acetyloxy-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1C[C@@H](OC(C)=O)[C@H](n2cc(C)c(N)nc2=O)O1
InChIInChI=1S/C14H19N3O6/c1-7-5-17(14(20)16-12(7)15)13-11(22-9(3)19)4-10(23-13)6-21-8(2)18/h5,10-11,13H,4,6H2,1-3H3,(H2,15,16,20)/t10-,11+,13+/m0/s1
InChIKeyNGSMRYDCSQIGAT-DMDPSCGWSA-N
XLogP-0.08
TPSA122.74 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 5-0.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [(2S,4R,5R)-4-acetyloxy-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl acetate?
The IUPAC name of [(2S,4R,5R)-4-acetyloxy-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl acetate (CID 67463807) is [(2S,4R,5R)-4-acetyloxy-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2S,4R,5R)-4-acetyloxy-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl acetate?
The canonical SMILES for [(2S,4R,5R)-4-acetyloxy-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl acetate is CC(=O)OC[C@@H]1C[C@@H](OC(C)=O)[C@H](n2cc(C)c(N)nc2=O)O1.
What is the InChIKey of [(2S,4R,5R)-4-acetyloxy-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl acetate?
The InChIKey is NGSMRYDCSQIGAT-DMDPSCGWSA-N. The full InChI is InChI=1S/C14H19N3O6/c1-7-5-17(14(20)16-12(7)15)13-11(22-9(3)19)4-10(23-13)6-21-8(2)18/h5,10-11,13H,4,6H2,1-3H3,(H2,15,16,20)/t10-,11+,13+/m0/s1.
What are the key properties of [(2S,4R,5R)-4-acetyloxy-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl acetate?
[(2S,4R,5R)-4-acetyloxy-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl acetate has a molecular weight of 325.32 g/mol, XLogP of -0.08, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R,5R)-4-acetyloxy-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl acetate is sourced from PubChem (CID 67463807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).