[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(3-cyano-4-pyridin-4-yl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]oxan-2-yl]methyl acetate

C28H29N3O9S — CID 11296202

About [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(3-cyano-4-pyridin-4-yl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]oxan-2-yl]methyl acetate

[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(3-cyano-4-pyridin-4-yl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]oxan-2-yl]methyl acetate (PubChem CID 11296202) has the molecular formula C28H29N3O9S and a molecular weight of 583.62 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(3-cyano-4-pyridin-4-yl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(3-cyano-4-pyridin-4-yl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]oxan-2-yl]methyl acetate
• PubChem CID: 11296202
• Molecular Formula: C28H29N3O9S
• Molecular Weight: 583.62 g/mol
• Exact Mass: 583.16
• IUPAC Name: [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(3-cyano-4-pyridin-4-yl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]oxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@@H](Sc2nc3c(c(-c4ccncc4)c2C#N)CCC3)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
• InChI: InChI=1S/C28H29N3O9S/c1-14(32)36-13-22-24(37-15(2)33)25(38-16(3)34)26(39-17(4)35)28(40-22)41-27-20(12-29)23(18-8-10-30-11-9-18)19-6-5-7-21(19)31-27/h8-11,22,24-26,28H,5-7,13H2,1-4H3/t22-,24+,25+,26-,28+/m1/s1
• InChIKey: XABXRGBWBKASEA-OPAVMKTMSA-N
• XLogP: 2.68
• TPSA: 164.00 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.62
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(3-cyano-4-pyridin-4-yl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]oxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(3-cyano-4-pyridin-4-yl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]oxan-2-yl]methyl acetate (CID 11296202) is [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(3-cyano-4-pyridin-4-yl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]oxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(3-cyano-4-pyridin-4-yl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]oxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(3-cyano-4-pyridin-4-yl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](Sc2nc3c(c(-c4ccncc4)c2C#N)CCC3)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O.

What is the InChIKey of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(3-cyano-4-pyridin-4-yl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]oxan-2-yl]methyl acetate?

The InChIKey is XABXRGBWBKASEA-OPAVMKTMSA-N. The full InChI is InChI=1S/C28H29N3O9S/c1-14(32)36-13-22-24(37-15(2)33)25(38-16(3)34)26(39-17(4)35)28(40-22)41-27-20(12-29)23(18-8-10-30-11-9-18)19-6-5-7-21(19)31-27/h8-11,22,24-26,28H,5-7,13H2,1-4H3/t22-,24+,25+,26-,28+/m1/s1.

What are the key properties of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(3-cyano-4-pyridin-4-yl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]oxan-2-yl]methyl acetate?

[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(3-cyano-4-pyridin-4-yl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]oxan-2-yl]methyl acetate has a molecular weight of 583.62 g/mol, XLogP of 2.68, 8 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(3-cyano-4-pyridin-4-yl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 11296202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).