[(2R,4R,5R,6S,7S)-5,6-diacetyloxy-12-cyano-13-oxo-11-pyridin-3-yl-3-oxa-8-thia-1,10-diazatricyclo[7.4.0.02,7]trideca-9,11-dien-4-yl]methyl acetate

C22H20N4O8S — CID 102295818

IUPAC[(2R,4R,5R,6S,7S)-5,6-diacetyloxy-12-cyano-13-oxo-11-pyridin-3-yl-3-oxa-8-thia-1,10-diazatricyclo[7.4.0.02,7]trideca-9,11-dien-4-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H]2[C@@H](Sc3nc(-c4cccnc4)c(C#N)c(=O)n32)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C22H20N4O8S/c1-10(27)31-9-15-17(32-11(2)28)18(33-12(3)29)19-21(34-15)26-20(30)14(7-23)16(25-22(26)35-19)13-5-4-6-24-8-13/h4-6,8,15,17-19,21H,9H2,1-3H3/t15-,17-,18+,19+,21-/m1/s1
InChIKeyWYXVNSSBEQCBBJ-VEYVCITQSA-N
MW500.49 g/mol
LogP0.98
Rot. Bonds5

About [(2R,4R,5R,6S,7S)-5,6-diacetyloxy-12-cyano-13-oxo-11-pyridin-3-yl-3-oxa-8-thia-1,10-diazatricyclo[7.4.0.02,7]trideca-9,11-dien-4-yl]methyl acetate

[(2R,4R,5R,6S,7S)-5,6-diacetyloxy-12-cyano-13-oxo-11-pyridin-3-yl-3-oxa-8-thia-1,10-diazatricyclo[7.4.0.02,7]trideca-9,11-dien-4-yl]methyl acetate (PubChem CID 102295818) has the molecular formula C22H20N4O8S and a molecular weight of 500.49 g/mol. Its IUPAC name is [(2R,4R,5R,6S,7S)-5,6-diacetyloxy-12-cyano-13-oxo-11-pyridin-3-yl-3-oxa-8-thia-1,10-diazatricyclo[7.4.0.02,7]trideca-9,11-dien-4-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,4R,5R,6S,7S)-5,6-diacetyloxy-12-cyano-13-oxo-11-pyridin-3-yl-3-oxa-8-thia-1,10-diazatricyclo[7.4.0.02,7]trideca-9,11-dien-4-yl]methyl acetate
PubChem CID102295818
Molecular FormulaC22H20N4O8S
Molecular Weight500.49 g/mol
Exact Mass500.10
IUPAC Name[(2R,4R,5R,6S,7S)-5,6-diacetyloxy-12-cyano-13-oxo-11-pyridin-3-yl-3-oxa-8-thia-1,10-diazatricyclo[7.4.0.02,7]trideca-9,11-dien-4-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H]2[C@@H](Sc3nc(-c4cccnc4)c(C#N)c(=O)n32)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C22H20N4O8S/c1-10(27)31-9-15-17(32-11(2)28)18(33-12(3)29)19-21(34-15)26-20(30)14(7-23)16(25-22(26)35-19)13-5-4-6-24-8-13/h4-6,8,15,17-19,21H,9H2,1-3H3/t15-,17-,18+,19+,21-/m1/s1
InChIKeyWYXVNSSBEQCBBJ-VEYVCITQSA-N
XLogP0.98
TPSA159.70 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.49
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_B(27)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(2R,4R,5R,6S,7S)-5,6-diacetyloxy-12-cyano-13-oxo-11-pyridin-3-yl-3-oxa-8-thia-1,10-diazatricyclo[7.4.0.02,7]trideca-9,11-dien-4-yl]methyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R,4R,5R,6S,7S)-5,6-diacetyloxy-12-cyano-11-(4-methoxyphenyl)-13-oxo-3-oxa-8-thia-1,10-diazatricyclo[7.4.0.02,7]trideca-9,11-dien-4-yl]methyl acetate
CID 102295826
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[5-cyano-4-(4-methylphenyl)-6-oxo-2-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylpyrimidin-1-yl]oxan-2-yl]methyl acetate
CID 10772059
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(3-cyano-4-pyridin-3-yl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]oxan-2-yl]methyl acetate
CID 11181034
[(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-(5-cyano-2-methylsulfanyl-4-oxo-6-phenylpyrimidin-1-yl)oxan-2-yl]methyl acetate
CID 56595640
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(3-cyano-6-methyl-2-oxo-1-pyridinyl)oxolan-2-yl]methyl acetate
CID 11014678
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(2-oxo-4-phenylpyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 162409698
[(2R,3R,4S,4aS,10aS)-3,4-diacetyloxy-8-chloro-10-methyl-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b][1,4]benzothiazin-2-yl]methyl acetate
CID 67808982
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-methyl-2,4-dioxo-1,3-oxazin-3-yl)oxolan-2-yl]methyl acetate
CID 23267368
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[4-(4-phenylphenyl)triazol-1-yl]oxolan-2-yl]methyl acetate
CID 71623852
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4-(15N)azanyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 10690498
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-amino-8-(furan-3-yl)purin-9-yl]oxolan-2-yl]methyl acetate
CID 66906330
[(2S,3R,4R,5S,6R)-6-(3-acetyl-5-cyano-2-methyl-4-naphthalen-1-yl-6-sulfanylidene-1-pyridinyl)-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
CID 96582536

Frequently Asked Questions

What is the IUPAC name of [(2R,4R,5R,6S,7S)-5,6-diacetyloxy-12-cyano-13-oxo-11-pyridin-3-yl-3-oxa-8-thia-1,10-diazatricyclo[7.4.0.02,7]trideca-9,11-dien-4-yl]methyl acetate?
The IUPAC name of [(2R,4R,5R,6S,7S)-5,6-diacetyloxy-12-cyano-13-oxo-11-pyridin-3-yl-3-oxa-8-thia-1,10-diazatricyclo[7.4.0.02,7]trideca-9,11-dien-4-yl]methyl acetate (CID 102295818) is [(2R,4R,5R,6S,7S)-5,6-diacetyloxy-12-cyano-13-oxo-11-pyridin-3-yl-3-oxa-8-thia-1,10-diazatricyclo[7.4.0.02,7]trideca-9,11-dien-4-yl]methyl acetate.
What is the SMILES notation for [(2R,4R,5R,6S,7S)-5,6-diacetyloxy-12-cyano-13-oxo-11-pyridin-3-yl-3-oxa-8-thia-1,10-diazatricyclo[7.4.0.02,7]trideca-9,11-dien-4-yl]methyl acetate?
The canonical SMILES for [(2R,4R,5R,6S,7S)-5,6-diacetyloxy-12-cyano-13-oxo-11-pyridin-3-yl-3-oxa-8-thia-1,10-diazatricyclo[7.4.0.02,7]trideca-9,11-dien-4-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H]2[C@@H](Sc3nc(-c4cccnc4)c(C#N)c(=O)n32)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,4R,5R,6S,7S)-5,6-diacetyloxy-12-cyano-13-oxo-11-pyridin-3-yl-3-oxa-8-thia-1,10-diazatricyclo[7.4.0.02,7]trideca-9,11-dien-4-yl]methyl acetate?
The InChIKey is WYXVNSSBEQCBBJ-VEYVCITQSA-N. The full InChI is InChI=1S/C22H20N4O8S/c1-10(27)31-9-15-17(32-11(2)28)18(33-12(3)29)19-21(34-15)26-20(30)14(7-23)16(25-22(26)35-19)13-5-4-6-24-8-13/h4-6,8,15,17-19,21H,9H2,1-3H3/t15-,17-,18+,19+,21-/m1/s1.
What are the key properties of [(2R,4R,5R,6S,7S)-5,6-diacetyloxy-12-cyano-13-oxo-11-pyridin-3-yl-3-oxa-8-thia-1,10-diazatricyclo[7.4.0.02,7]trideca-9,11-dien-4-yl]methyl acetate?
[(2R,4R,5R,6S,7S)-5,6-diacetyloxy-12-cyano-13-oxo-11-pyridin-3-yl-3-oxa-8-thia-1,10-diazatricyclo[7.4.0.02,7]trideca-9,11-dien-4-yl]methyl acetate has a molecular weight of 500.49 g/mol, XLogP of 0.98, 5 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4R,5R,6S,7S)-5,6-diacetyloxy-12-cyano-13-oxo-11-pyridin-3-yl-3-oxa-8-thia-1,10-diazatricyclo[7.4.0.02,7]trideca-9,11-dien-4-yl]methyl acetate is sourced from PubChem (CID 102295818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).