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

C21H21F3N6O5 — CID 118442233

IUPAC[(4R,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 3-(trifluoromethyl)naphthalene-1-carboxylate
SMILESNC1=NC2[C@H](CO)N=C(N)N3C[C@H](OC(=O)c4cc(C(F)(F)F)cc5ccccc45)C(O)(O)[C@]23N1
InChIInChI=1S/C21H21F3N6O5/c22-21(23,24)10-5-9-3-1-2-4-11(9)12(6-10)16(32)35-14-7-30-18(26)27-13(8-31)15-19(30,20(14,33)34)29-17(25)28-15/h1-6,13-15,31,33-34H,7-8H2,(H2,26,27)(H3,25,28,29)/t13-,14-,15?,19-/m0/s1
InChIKeyHOBSHYIJSKECMY-PEHVMJGBSA-N
MW494.43 g/mol
LogP-0.95
Rot. Bonds3

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

[(4R,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 3-(trifluoromethyl)naphthalene-1-carboxylate (PubChem CID 118442233) has the molecular formula C21H21F3N6O5 and a molecular weight of 494.43 g/mol. Its IUPAC name is [(4R,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 3-(trifluoromethyl)naphthalene-1-carboxylate.

Molecular Properties

Compound Name[(4R,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 3-(trifluoromethyl)naphthalene-1-carboxylate
PubChem CID118442233
Molecular FormulaC21H21F3N6O5
Molecular Weight494.43 g/mol
Exact Mass494.15
IUPAC Name[(4R,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 3-(trifluoromethyl)naphthalene-1-carboxylate
SMILESNC1=NC2[C@H](CO)N=C(N)N3C[C@H](OC(=O)c4cc(C(F)(F)F)cc5ccccc45)C(O)(O)[C@]23N1
InChIInChI=1S/C21H21F3N6O5/c22-21(23,24)10-5-9-3-1-2-4-11(9)12(6-10)16(32)35-14-7-30-18(26)27-13(8-31)15-19(30,20(14,33)34)29-17(25)28-15/h1-6,13-15,31,33-34H,7-8H2,(H2,26,27)(H3,25,28,29)/t13-,14-,15?,19-/m0/s1
InChIKeyHOBSHYIJSKECMY-PEHVMJGBSA-N
XLogP-0.95
TPSA179.02 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500494.43
LogP ≤ 5-0.95
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 [(4R,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 3-(trifluoromethyl)naphthalene-1-carboxylate 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 [(4R,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 3-(trifluoromethyl)naphthalene-1-carboxylate?
The IUPAC name of [(4R,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 3-(trifluoromethyl)naphthalene-1-carboxylate (CID 118442233) is [(4R,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 3-(trifluoromethyl)naphthalene-1-carboxylate.
What is the SMILES notation for [(4R,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 3-(trifluoromethyl)naphthalene-1-carboxylate?
The canonical SMILES for [(4R,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 3-(trifluoromethyl)naphthalene-1-carboxylate is NC1=NC2[C@H](CO)N=C(N)N3C[C@H](OC(=O)c4cc(C(F)(F)F)cc5ccccc45)C(O)(O)[C@]23N1.
What is the InChIKey of [(4R,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 3-(trifluoromethyl)naphthalene-1-carboxylate?
The InChIKey is HOBSHYIJSKECMY-PEHVMJGBSA-N. The full InChI is InChI=1S/C21H21F3N6O5/c22-21(23,24)10-5-9-3-1-2-4-11(9)12(6-10)16(32)35-14-7-30-18(26)27-13(8-31)15-19(30,20(14,33)34)29-17(25)28-15/h1-6,13-15,31,33-34H,7-8H2,(H2,26,27)(H3,25,28,29)/t13-,14-,15?,19-/m0/s1.
What are the key properties of [(4R,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 3-(trifluoromethyl)naphthalene-1-carboxylate?
[(4R,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 3-(trifluoromethyl)naphthalene-1-carboxylate has a molecular weight of 494.43 g/mol, XLogP of -0.95, 3 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 3-(trifluoromethyl)naphthalene-1-carboxylate is sourced from PubChem (CID 118442233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).