[[(3aR,4R,6R,6aR)-4-[6-chloro-5-cyano-4-(cyclopentylamino)pyrrolo[2,3-b]pyridin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxymethyl-(acetyloxymethoxy)phosphoryl]oxymethyl acetate

C28H36ClN4O11P — CID 162460733

IUPAC[[(3aR,4R,6R,6aR)-4-[6-chloro-5-cyano-4-(cyclopentylamino)pyrrolo[2,3-b]pyridin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxymethyl-(acetyloxymethoxy)phosphoryl]oxymethyl acetate
SMILESCC(=O)OCOP(=O)(COC[C@H]1O[C@@H](n2ccc3c(NC4CCCC4)c(C#N)c(Cl)nc32)[C@@H]2OC(C)(C)O[C@@H]21)OCOC(C)=O
InChIInChI=1S/C28H36ClN4O11P/c1-16(34)38-13-40-45(36,41-14-39-17(2)35)15-37-12-21-23-24(44-28(3,4)43-23)27(42-21)33-10-9-19-22(31-18-7-5-6-8-18)20(11-30)25(29)32-26(19)33/h9-10,18,21,23-24,27H,5-8,12-15H2,1-4H3,(H,31,32)/t21-,23-,24-,27-/m1/s1
InChIKeyWDOJCSTUTXVRSN-VBHAUSMQSA-N
MW671.04 g/mol
LogP4.57
Rot. Bonds13

About [[(3aR,4R,6R,6aR)-4-[6-chloro-5-cyano-4-(cyclopentylamino)pyrrolo[2,3-b]pyridin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxymethyl-(acetyloxymethoxy)phosphoryl]oxymethyl acetate

[[(3aR,4R,6R,6aR)-4-[6-chloro-5-cyano-4-(cyclopentylamino)pyrrolo[2,3-b]pyridin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxymethyl-(acetyloxymethoxy)phosphoryl]oxymethyl acetate (PubChem CID 162460733) has the molecular formula C28H36ClN4O11P and a molecular weight of 671.04 g/mol. Its IUPAC name is [[(3aR,4R,6R,6aR)-4-[6-chloro-5-cyano-4-(cyclopentylamino)pyrrolo[2,3-b]pyridin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxymethyl-(acetyloxymethoxy)phosphoryl]oxymethyl acetate.

Molecular Properties

Compound Name[[(3aR,4R,6R,6aR)-4-[6-chloro-5-cyano-4-(cyclopentylamino)pyrrolo[2,3-b]pyridin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxymethyl-(acetyloxymethoxy)phosphoryl]oxymethyl acetate
PubChem CID162460733
Molecular FormulaC28H36ClN4O11P
Molecular Weight671.04 g/mol
Exact Mass670.18
IUPAC Name[[(3aR,4R,6R,6aR)-4-[6-chloro-5-cyano-4-(cyclopentylamino)pyrrolo[2,3-b]pyridin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxymethyl-(acetyloxymethoxy)phosphoryl]oxymethyl acetate
SMILESCC(=O)OCOP(=O)(COC[C@H]1O[C@@H](n2ccc3c(NC4CCCC4)c(C#N)c(Cl)nc32)[C@@H]2OC(C)(C)O[C@@H]21)OCOC(C)=O
InChIInChI=1S/C28H36ClN4O11P/c1-16(34)38-13-40-45(36,41-14-39-17(2)35)15-37-12-21-23-24(44-28(3,4)43-23)27(42-21)33-10-9-19-22(31-18-7-5-6-8-18)20(11-30)25(29)32-26(19)33/h9-10,18,21,23-24,27H,5-8,12-15H2,1-4H3,(H,31,32)/t21-,23-,24-,27-/m1/s1
InChIKeyWDOJCSTUTXVRSN-VBHAUSMQSA-N
XLogP4.57
TPSA178.69 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.04
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

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'}

Analyze [[(3aR,4R,6R,6aR)-4-[6-chloro-5-cyano-4-(cyclopentylamino)pyrrolo[2,3-b]pyridin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxymethyl-(acetyloxymethoxy)phosphoryl]oxymethyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [[(3aR,4R,6R,6aR)-4-[6-chloro-5-cyano-4-(cyclopentylamino)pyrrolo[2,3-b]pyridin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxymethyl-(acetyloxymethoxy)phosphoryl]oxymethyl acetate?
The IUPAC name of [[(3aR,4R,6R,6aR)-4-[6-chloro-5-cyano-4-(cyclopentylamino)pyrrolo[2,3-b]pyridin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxymethyl-(acetyloxymethoxy)phosphoryl]oxymethyl acetate (CID 162460733) is [[(3aR,4R,6R,6aR)-4-[6-chloro-5-cyano-4-(cyclopentylamino)pyrrolo[2,3-b]pyridin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxymethyl-(acetyloxymethoxy)phosphoryl]oxymethyl acetate.
What is the SMILES notation for [[(3aR,4R,6R,6aR)-4-[6-chloro-5-cyano-4-(cyclopentylamino)pyrrolo[2,3-b]pyridin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxymethyl-(acetyloxymethoxy)phosphoryl]oxymethyl acetate?
The canonical SMILES for [[(3aR,4R,6R,6aR)-4-[6-chloro-5-cyano-4-(cyclopentylamino)pyrrolo[2,3-b]pyridin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxymethyl-(acetyloxymethoxy)phosphoryl]oxymethyl acetate is CC(=O)OCOP(=O)(COC[C@H]1O[C@@H](n2ccc3c(NC4CCCC4)c(C#N)c(Cl)nc32)[C@@H]2OC(C)(C)O[C@@H]21)OCOC(C)=O.
What is the InChIKey of [[(3aR,4R,6R,6aR)-4-[6-chloro-5-cyano-4-(cyclopentylamino)pyrrolo[2,3-b]pyridin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxymethyl-(acetyloxymethoxy)phosphoryl]oxymethyl acetate?
The InChIKey is WDOJCSTUTXVRSN-VBHAUSMQSA-N. The full InChI is InChI=1S/C28H36ClN4O11P/c1-16(34)38-13-40-45(36,41-14-39-17(2)35)15-37-12-21-23-24(44-28(3,4)43-23)27(42-21)33-10-9-19-22(31-18-7-5-6-8-18)20(11-30)25(29)32-26(19)33/h9-10,18,21,23-24,27H,5-8,12-15H2,1-4H3,(H,31,32)/t21-,23-,24-,27-/m1/s1.
What are the key properties of [[(3aR,4R,6R,6aR)-4-[6-chloro-5-cyano-4-(cyclopentylamino)pyrrolo[2,3-b]pyridin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxymethyl-(acetyloxymethoxy)phosphoryl]oxymethyl acetate?
[[(3aR,4R,6R,6aR)-4-[6-chloro-5-cyano-4-(cyclopentylamino)pyrrolo[2,3-b]pyridin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxymethyl-(acetyloxymethoxy)phosphoryl]oxymethyl acetate has a molecular weight of 671.04 g/mol, XLogP of 4.57, 13 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [[(3aR,4R,6R,6aR)-4-[6-chloro-5-cyano-4-(cyclopentylamino)pyrrolo[2,3-b]pyridin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxymethyl-(acetyloxymethoxy)phosphoryl]oxymethyl acetate is sourced from PubChem (CID 162460733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).