[(3S,4R,5R)-3,4-diacetyloxy-2-(acetyloxymethyl)-5-(4-amino-2-oxopyrimidin-1-yl)-3-ethynyloxolan-2-yl]methyl acetate

C20H23N3O10 — CID 5276963

IUPAC[(3S,4R,5R)-3,4-diacetyloxy-2-(acetyloxymethyl)-5-(4-amino-2-oxopyrimidin-1-yl)-3-ethynyloxolan-2-yl]methyl acetate
SMILESC#C[C@]1(OC(C)=O)[C@@H](OC(C)=O)[C@H](n2ccc(N)nc2=O)OC1(COC(C)=O)COC(C)=O
InChIInChI=1S/C20H23N3O10/c1-6-20(32-14(5)27)16(31-13(4)26)17(23-8-7-15(21)22-18(23)28)33-19(20,9-29-11(2)24)10-30-12(3)25/h1,7-8,16-17H,9-10H2,2-5H3,(H2,21,22,28)/t16-,17+,20-/m0/s1
InChIKeyCOFPBCIKOPZXLW-QKLQHJQFSA-N
MW465.42 g/mol
LogP-0.91
Rot. Bonds7

About [(3S,4R,5R)-3,4-diacetyloxy-2-(acetyloxymethyl)-5-(4-amino-2-oxopyrimidin-1-yl)-3-ethynyloxolan-2-yl]methyl acetate

[(3S,4R,5R)-3,4-diacetyloxy-2-(acetyloxymethyl)-5-(4-amino-2-oxopyrimidin-1-yl)-3-ethynyloxolan-2-yl]methyl acetate (PubChem CID 5276963) has the molecular formula C20H23N3O10 and a molecular weight of 465.42 g/mol. Its IUPAC name is [(3S,4R,5R)-3,4-diacetyloxy-2-(acetyloxymethyl)-5-(4-amino-2-oxopyrimidin-1-yl)-3-ethynyloxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(3S,4R,5R)-3,4-diacetyloxy-2-(acetyloxymethyl)-5-(4-amino-2-oxopyrimidin-1-yl)-3-ethynyloxolan-2-yl]methyl acetate
PubChem CID5276963
Molecular FormulaC20H23N3O10
Molecular Weight465.42 g/mol
Exact Mass465.14
IUPAC Name[(3S,4R,5R)-3,4-diacetyloxy-2-(acetyloxymethyl)-5-(4-amino-2-oxopyrimidin-1-yl)-3-ethynyloxolan-2-yl]methyl acetate
SMILESC#C[C@]1(OC(C)=O)[C@@H](OC(C)=O)[C@H](n2ccc(N)nc2=O)OC1(COC(C)=O)COC(C)=O
InChIInChI=1S/C20H23N3O10/c1-6-20(32-14(5)27)16(31-13(4)26)17(23-8-7-15(21)22-18(23)28)33-19(20,9-29-11(2)24)10-30-12(3)25/h1,7-8,16-17H,9-10H2,2-5H3,(H2,21,22,28)/t16-,17+,20-/m0/s1
InChIKeyCOFPBCIKOPZXLW-QKLQHJQFSA-N
XLogP-0.91
TPSA175.34 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.42
LogP ≤ 5-0.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3S,4R,5R)-3,4-diacetyloxy-2-(acetyloxymethyl)-5-(4-amino-2-oxopyrimidin-1-yl)-3-ethynyloxolan-2-yl]methyl acetate?
The IUPAC name of [(3S,4R,5R)-3,4-diacetyloxy-2-(acetyloxymethyl)-5-(4-amino-2-oxopyrimidin-1-yl)-3-ethynyloxolan-2-yl]methyl acetate (CID 5276963) is [(3S,4R,5R)-3,4-diacetyloxy-2-(acetyloxymethyl)-5-(4-amino-2-oxopyrimidin-1-yl)-3-ethynyloxolan-2-yl]methyl acetate.
What is the SMILES notation for [(3S,4R,5R)-3,4-diacetyloxy-2-(acetyloxymethyl)-5-(4-amino-2-oxopyrimidin-1-yl)-3-ethynyloxolan-2-yl]methyl acetate?
The canonical SMILES for [(3S,4R,5R)-3,4-diacetyloxy-2-(acetyloxymethyl)-5-(4-amino-2-oxopyrimidin-1-yl)-3-ethynyloxolan-2-yl]methyl acetate is C#C[C@]1(OC(C)=O)[C@@H](OC(C)=O)[C@H](n2ccc(N)nc2=O)OC1(COC(C)=O)COC(C)=O.
What is the InChIKey of [(3S,4R,5R)-3,4-diacetyloxy-2-(acetyloxymethyl)-5-(4-amino-2-oxopyrimidin-1-yl)-3-ethynyloxolan-2-yl]methyl acetate?
The InChIKey is COFPBCIKOPZXLW-QKLQHJQFSA-N. The full InChI is InChI=1S/C20H23N3O10/c1-6-20(32-14(5)27)16(31-13(4)26)17(23-8-7-15(21)22-18(23)28)33-19(20,9-29-11(2)24)10-30-12(3)25/h1,7-8,16-17H,9-10H2,2-5H3,(H2,21,22,28)/t16-,17+,20-/m0/s1.
What are the key properties of [(3S,4R,5R)-3,4-diacetyloxy-2-(acetyloxymethyl)-5-(4-amino-2-oxopyrimidin-1-yl)-3-ethynyloxolan-2-yl]methyl acetate?
[(3S,4R,5R)-3,4-diacetyloxy-2-(acetyloxymethyl)-5-(4-amino-2-oxopyrimidin-1-yl)-3-ethynyloxolan-2-yl]methyl acetate has a molecular weight of 465.42 g/mol, XLogP of -0.91, 7 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R,5R)-3,4-diacetyloxy-2-(acetyloxymethyl)-5-(4-amino-2-oxopyrimidin-1-yl)-3-ethynyloxolan-2-yl]methyl acetate is sourced from PubChem (CID 5276963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).