[acetyloxymethoxy-[[(2R,3S,4R,5R)-5-[6-chloro-5-cyano-4-(cyclopentylmethyl)pyrrolo[2,3-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl]phosphoryl]oxymethyl acetate

C26H33ClN3O11P — CID 159105298

About [acetyloxymethoxy-[[(2R,3S,4R,5R)-5-[6-chloro-5-cyano-4-(cyclopentylmethyl)pyrrolo[2,3-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl]phosphoryl]oxymethyl acetate

[acetyloxymethoxy-[[(2R,3S,4R,5R)-5-[6-chloro-5-cyano-4-(cyclopentylmethyl)pyrrolo[2,3-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl]phosphoryl]oxymethyl acetate (PubChem CID 159105298) has the molecular formula C26H33ClN3O11P and a molecular weight of 629.99 g/mol. Its IUPAC name is [acetyloxymethoxy-[[(2R,3S,4R,5R)-5-[6-chloro-5-cyano-4-(cyclopentylmethyl)pyrrolo[2,3-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl]phosphoryl]oxymethyl acetate.

Molecular Properties

• Compound Name: [acetyloxymethoxy-[[(2R,3S,4R,5R)-5-[6-chloro-5-cyano-4-(cyclopentylmethyl)pyrrolo[2,3-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl]phosphoryl]oxymethyl acetate
• PubChem CID: 159105298
• Molecular Formula: C26H33ClN3O11P
• Molecular Weight: 629.99 g/mol
• Exact Mass: 629.15
• IUPAC Name: [acetyloxymethoxy-[[(2R,3S,4R,5R)-5-[6-chloro-5-cyano-4-(cyclopentylmethyl)pyrrolo[2,3-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl]phosphoryl]oxymethyl acetate
• SMILES: CC(=O)OCOP(=O)(COC[C@H]1O[C@@H](n2ccc3c(CC4CCCC4)c(C#N)c(Cl)nc32)[C@H](O)[C@@H]1O)OCOC(C)=O
• InChI: InChI=1S/C26H33ClN3O11P/c1-15(31)37-12-39-42(35,40-13-38-16(2)32)14-36-11-21-22(33)23(34)26(41-21)30-8-7-18-19(9-17-5-3-4-6-17)20(10-28)24(27)29-25(18)30/h7-8,17,21-23,26,33-34H,3-6,9,11-14H2,1-2H3/t21-,22-,23-,26-/m1/s1
• InChIKey: KDUOXKRTQFWEBC-ICLZECGLSA-N
• XLogP: 3.15
• TPSA: 188.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.99
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [acetyloxymethoxy-[[(2R,3S,4R,5R)-5-[6-chloro-5-cyano-4-(cyclopentylmethyl)pyrrolo[2,3-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl]phosphoryl]oxymethyl acetate?

The IUPAC name of [acetyloxymethoxy-[[(2R,3S,4R,5R)-5-[6-chloro-5-cyano-4-(cyclopentylmethyl)pyrrolo[2,3-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl]phosphoryl]oxymethyl acetate (CID 159105298) is [acetyloxymethoxy-[[(2R,3S,4R,5R)-5-[6-chloro-5-cyano-4-(cyclopentylmethyl)pyrrolo[2,3-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl]phosphoryl]oxymethyl acetate.

What is the SMILES notation for [acetyloxymethoxy-[[(2R,3S,4R,5R)-5-[6-chloro-5-cyano-4-(cyclopentylmethyl)pyrrolo[2,3-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl]phosphoryl]oxymethyl acetate?

The canonical SMILES for [acetyloxymethoxy-[[(2R,3S,4R,5R)-5-[6-chloro-5-cyano-4-(cyclopentylmethyl)pyrrolo[2,3-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl]phosphoryl]oxymethyl acetate is CC(=O)OCOP(=O)(COC[C@H]1O[C@@H](n2ccc3c(CC4CCCC4)c(C#N)c(Cl)nc32)[C@H](O)[C@@H]1O)OCOC(C)=O.

What is the InChIKey of [acetyloxymethoxy-[[(2R,3S,4R,5R)-5-[6-chloro-5-cyano-4-(cyclopentylmethyl)pyrrolo[2,3-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl]phosphoryl]oxymethyl acetate?

The InChIKey is KDUOXKRTQFWEBC-ICLZECGLSA-N. The full InChI is InChI=1S/C26H33ClN3O11P/c1-15(31)37-12-39-42(35,40-13-38-16(2)32)14-36-11-21-22(33)23(34)26(41-21)30-8-7-18-19(9-17-5-3-4-6-17)20(10-28)24(27)29-25(18)30/h7-8,17,21-23,26,33-34H,3-6,9,11-14H2,1-2H3/t21-,22-,23-,26-/m1/s1.

What are the key properties of [acetyloxymethoxy-[[(2R,3S,4R,5R)-5-[6-chloro-5-cyano-4-(cyclopentylmethyl)pyrrolo[2,3-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl]phosphoryl]oxymethyl acetate?

[acetyloxymethoxy-[[(2R,3S,4R,5R)-5-[6-chloro-5-cyano-4-(cyclopentylmethyl)pyrrolo[2,3-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl]phosphoryl]oxymethyl acetate has a molecular weight of 629.99 g/mol, XLogP of 3.15, 13 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [acetyloxymethoxy-[[(2R,3S,4R,5R)-5-[6-chloro-5-cyano-4-(cyclopentylmethyl)pyrrolo[2,3-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl]phosphoryl]oxymethyl acetate is sourced from PubChem (CID 159105298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).