[(3R,4S,5R,6R)-4,5-diacetyloxy-6-(5-cyano-6-naphthalen-2-yl-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxan-3-yl] acetate

C26H23N3O8S — CID 101056125

IUPAC[(3R,4S,5R,6R)-4,5-diacetyloxy-6-(5-cyano-6-naphthalen-2-yl-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)CO[C@H]1n1c(-c2ccc3ccccc3c2)c(C#N)c(=O)[nH]c1=S
InChIInChI=1S/C26H23N3O8S/c1-13(30)35-20-12-34-25(23(37-15(3)32)22(20)36-14(2)31)29-21(19(11-27)24(33)28-26(29)38)18-9-8-16-6-4-5-7-17(16)10-18/h4-10,20,22-23,25H,12H2,1-3H3,(H,28,33,38)/t20-,22+,23-,25-/m1/s1
InChIKeyMIKSIAWDJAEVSC-JVICHNFNSA-N
MW537.55 g/mol
LogP2.92
Rot. Bonds5

About [(3R,4S,5R,6R)-4,5-diacetyloxy-6-(5-cyano-6-naphthalen-2-yl-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxan-3-yl] acetate

[(3R,4S,5R,6R)-4,5-diacetyloxy-6-(5-cyano-6-naphthalen-2-yl-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxan-3-yl] acetate (PubChem CID 101056125) has the molecular formula C26H23N3O8S and a molecular weight of 537.55 g/mol. Its IUPAC name is [(3R,4S,5R,6R)-4,5-diacetyloxy-6-(5-cyano-6-naphthalen-2-yl-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxan-3-yl] acetate.

Molecular Properties

Compound Name[(3R,4S,5R,6R)-4,5-diacetyloxy-6-(5-cyano-6-naphthalen-2-yl-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxan-3-yl] acetate
PubChem CID101056125
Molecular FormulaC26H23N3O8S
Molecular Weight537.55 g/mol
Exact Mass537.12
IUPAC Name[(3R,4S,5R,6R)-4,5-diacetyloxy-6-(5-cyano-6-naphthalen-2-yl-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)CO[C@H]1n1c(-c2ccc3ccccc3c2)c(C#N)c(=O)[nH]c1=S
InChIInChI=1S/C26H23N3O8S/c1-13(30)35-20-12-34-25(23(37-15(3)32)22(20)36-14(2)31)29-21(19(11-27)24(33)28-26(29)38)18-9-8-16-6-4-5-7-17(16)10-18/h4-10,20,22-23,25H,12H2,1-3H3,(H,28,33,38)/t20-,22+,23-,25-/m1/s1
InChIKeyMIKSIAWDJAEVSC-JVICHNFNSA-N
XLogP2.92
TPSA149.71 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.55
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5R,6R)-4,5-diacetyloxy-6-(5-cyano-6-naphthalen-2-yl-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxan-3-yl] acetate?
The IUPAC name of [(3R,4S,5R,6R)-4,5-diacetyloxy-6-(5-cyano-6-naphthalen-2-yl-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxan-3-yl] acetate (CID 101056125) is [(3R,4S,5R,6R)-4,5-diacetyloxy-6-(5-cyano-6-naphthalen-2-yl-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxan-3-yl] acetate.
What is the SMILES notation for [(3R,4S,5R,6R)-4,5-diacetyloxy-6-(5-cyano-6-naphthalen-2-yl-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxan-3-yl] acetate?
The canonical SMILES for [(3R,4S,5R,6R)-4,5-diacetyloxy-6-(5-cyano-6-naphthalen-2-yl-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxan-3-yl] acetate is CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)CO[C@H]1n1c(-c2ccc3ccccc3c2)c(C#N)c(=O)[nH]c1=S.
What is the InChIKey of [(3R,4S,5R,6R)-4,5-diacetyloxy-6-(5-cyano-6-naphthalen-2-yl-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxan-3-yl] acetate?
The InChIKey is MIKSIAWDJAEVSC-JVICHNFNSA-N. The full InChI is InChI=1S/C26H23N3O8S/c1-13(30)35-20-12-34-25(23(37-15(3)32)22(20)36-14(2)31)29-21(19(11-27)24(33)28-26(29)38)18-9-8-16-6-4-5-7-17(16)10-18/h4-10,20,22-23,25H,12H2,1-3H3,(H,28,33,38)/t20-,22+,23-,25-/m1/s1.
What are the key properties of [(3R,4S,5R,6R)-4,5-diacetyloxy-6-(5-cyano-6-naphthalen-2-yl-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxan-3-yl] acetate?
[(3R,4S,5R,6R)-4,5-diacetyloxy-6-(5-cyano-6-naphthalen-2-yl-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxan-3-yl] acetate has a molecular weight of 537.55 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5R,6R)-4,5-diacetyloxy-6-(5-cyano-6-naphthalen-2-yl-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxan-3-yl] acetate is sourced from PubChem (CID 101056125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).