[(9S)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-8-phenyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 4-(trifluoromethyl)benzoate

C23H23F3N6O5 — CID 126538967

IUPAC[(9S)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-8-phenyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 4-(trifluoromethyl)benzoate
SMILESNC1=NC2C(CO)N=C(N)N3C(c4ccccc4)[C@H](OC(=O)c4ccc(C(F)(F)F)cc4)C(O)(O)C23N1
InChIInChI=1S/C23H23F3N6O5/c24-23(25,26)13-8-6-12(7-9-13)18(34)37-17-15(11-4-2-1-3-5-11)32-20(28)29-14(10-33)16-21(32,22(17,35)36)31-19(27)30-16/h1-9,14-17,33,35-36H,10H2,(H2,28,29)(H3,27,30,31)/t14?,15?,16?,17-,21?/m0/s1
InChIKeyFBEFZYYUJTZLQO-HQHQJUQOSA-N
MW520.47 g/mol
LogP-0.36
Rot. Bonds4

About [(9S)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-8-phenyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 4-(trifluoromethyl)benzoate

[(9S)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-8-phenyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 4-(trifluoromethyl)benzoate (PubChem CID 126538967) has the molecular formula C23H23F3N6O5 and a molecular weight of 520.47 g/mol. Its IUPAC name is [(9S)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-8-phenyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[(9S)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-8-phenyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 4-(trifluoromethyl)benzoate
PubChem CID126538967
Molecular FormulaC23H23F3N6O5
Molecular Weight520.47 g/mol
Exact Mass520.17
IUPAC Name[(9S)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-8-phenyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 4-(trifluoromethyl)benzoate
SMILESNC1=NC2C(CO)N=C(N)N3C(c4ccccc4)[C@H](OC(=O)c4ccc(C(F)(F)F)cc4)C(O)(O)C23N1
InChIInChI=1S/C23H23F3N6O5/c24-23(25,26)13-8-6-12(7-9-13)18(34)37-17-15(11-4-2-1-3-5-11)32-20(28)29-14(10-33)16-21(32,22(17,35)36)31-19(27)30-16/h1-9,14-17,33,35-36H,10H2,(H2,28,29)(H3,27,30,31)/t14?,15?,16?,17-,21?/m0/s1
InChIKeyFBEFZYYUJTZLQO-HQHQJUQOSA-N
XLogP-0.36
TPSA179.02 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500520.47
LogP ≤ 5-0.36
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(9S)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-8-phenyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 4-(trifluoromethyl)benzoate 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 [(9S)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-8-phenyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 4-(trifluoromethyl)benzoate?
The IUPAC name of [(9S)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-8-phenyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 4-(trifluoromethyl)benzoate (CID 126538967) is [(9S)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-8-phenyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 4-(trifluoromethyl)benzoate.
What is the SMILES notation for [(9S)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-8-phenyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 4-(trifluoromethyl)benzoate?
The canonical SMILES for [(9S)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-8-phenyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 4-(trifluoromethyl)benzoate is NC1=NC2C(CO)N=C(N)N3C(c4ccccc4)[C@H](OC(=O)c4ccc(C(F)(F)F)cc4)C(O)(O)C23N1.
What is the InChIKey of [(9S)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-8-phenyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 4-(trifluoromethyl)benzoate?
The InChIKey is FBEFZYYUJTZLQO-HQHQJUQOSA-N. The full InChI is InChI=1S/C23H23F3N6O5/c24-23(25,26)13-8-6-12(7-9-13)18(34)37-17-15(11-4-2-1-3-5-11)32-20(28)29-14(10-33)16-21(32,22(17,35)36)31-19(27)30-16/h1-9,14-17,33,35-36H,10H2,(H2,28,29)(H3,27,30,31)/t14?,15?,16?,17-,21?/m0/s1.
What are the key properties of [(9S)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-8-phenyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 4-(trifluoromethyl)benzoate?
[(9S)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-8-phenyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 4-(trifluoromethyl)benzoate has a molecular weight of 520.47 g/mol, XLogP of -0.36, 4 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(9S)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-8-phenyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 4-(trifluoromethyl)benzoate is sourced from PubChem (CID 126538967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).