[[(3aR,4R,6aR)-4-[2-chloro-4-[methyl-[(1R)-1-phenylethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate

C36H50ClN4O11P — CID 146506674

IUPAC[[(3aR,4R,6aR)-4-[2-chloro-4-[methyl-[(1R)-1-phenylethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
SMILESC[C@H](c1ccccc1)N(C)c1nc(Cl)nc2c1ccn2[C@@H]1OC(COCP(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C36H50ClN4O11P/c1-22(23-14-12-11-13-15-23)40(10)28-24-16-17-41(29(24)39-33(37)38-28)30-27-26(51-36(8,9)52-27)25(50-30)18-45-21-53(44,48-19-46-31(42)34(2,3)4)49-20-47-32(43)35(5,6)7/h11-17,22,25-27,30H,18-21H2,1-10H3/t22-,25?,26-,27-,30-/m1/s1
InChIKeyXXEBQZHXCSSAEN-KABUOPRMSA-N
MW781.24 g/mol
LogP6.99
Rot. Bonds14

About [[(3aR,4R,6aR)-4-[2-chloro-4-[methyl-[(1R)-1-phenylethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate

[[(3aR,4R,6aR)-4-[2-chloro-4-[methyl-[(1R)-1-phenylethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate (PubChem CID 146506674) has the molecular formula C36H50ClN4O11P and a molecular weight of 781.24 g/mol. Its IUPAC name is [[(3aR,4R,6aR)-4-[2-chloro-4-[methyl-[(1R)-1-phenylethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[[(3aR,4R,6aR)-4-[2-chloro-4-[methyl-[(1R)-1-phenylethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
PubChem CID146506674
Molecular FormulaC36H50ClN4O11P
Molecular Weight781.24 g/mol
Exact Mass780.29
IUPAC Name[[(3aR,4R,6aR)-4-[2-chloro-4-[methyl-[(1R)-1-phenylethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
SMILESC[C@H](c1ccccc1)N(C)c1nc(Cl)nc2c1ccn2[C@@H]1OC(COCP(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C36H50ClN4O11P/c1-22(23-14-12-11-13-15-23)40(10)28-24-16-17-41(29(24)39-33(37)38-28)30-27-26(51-36(8,9)52-27)25(50-30)18-45-21-53(44,48-19-46-31(42)34(2,3)4)49-20-47-32(43)35(5,6)7/h11-17,22,25-27,30H,18-21H2,1-10H3/t22-,25?,26-,27-,30-/m1/s1
InChIKeyXXEBQZHXCSSAEN-KABUOPRMSA-N
XLogP6.99
TPSA159.00 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500781.24
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze [[(3aR,4R,6aR)-4-[2-chloro-4-[methyl-[(1R)-1-phenylethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [[(3aR,4R,6aR)-4-[2-chloro-4-[methyl-[(1R)-1-phenylethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?
The IUPAC name of [[(3aR,4R,6aR)-4-[2-chloro-4-[methyl-[(1R)-1-phenylethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate (CID 146506674) is [[(3aR,4R,6aR)-4-[2-chloro-4-[methyl-[(1R)-1-phenylethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate.
What is the SMILES notation for [[(3aR,4R,6aR)-4-[2-chloro-4-[methyl-[(1R)-1-phenylethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?
The canonical SMILES for [[(3aR,4R,6aR)-4-[2-chloro-4-[methyl-[(1R)-1-phenylethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate is C[C@H](c1ccccc1)N(C)c1nc(Cl)nc2c1ccn2[C@@H]1OC(COCP(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C)[C@H]2OC(C)(C)O[C@H]21.
What is the InChIKey of [[(3aR,4R,6aR)-4-[2-chloro-4-[methyl-[(1R)-1-phenylethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?
The InChIKey is XXEBQZHXCSSAEN-KABUOPRMSA-N. The full InChI is InChI=1S/C36H50ClN4O11P/c1-22(23-14-12-11-13-15-23)40(10)28-24-16-17-41(29(24)39-33(37)38-28)30-27-26(51-36(8,9)52-27)25(50-30)18-45-21-53(44,48-19-46-31(42)34(2,3)4)49-20-47-32(43)35(5,6)7/h11-17,22,25-27,30H,18-21H2,1-10H3/t22-,25?,26-,27-,30-/m1/s1.
What are the key properties of [[(3aR,4R,6aR)-4-[2-chloro-4-[methyl-[(1R)-1-phenylethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?
[[(3aR,4R,6aR)-4-[2-chloro-4-[methyl-[(1R)-1-phenylethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate has a molecular weight of 781.24 g/mol, XLogP of 6.99, 14 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [[(3aR,4R,6aR)-4-[2-chloro-4-[methyl-[(1R)-1-phenylethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 146506674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).