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

C14H19F3N6O5 — CID 126539067

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

[(3aS,4R,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 1-(trifluoromethyl)cyclopropane-1-carboxylate (PubChem CID 126539067) has the molecular formula C14H19F3N6O5 and a molecular weight of 408.34 g/mol. Its IUPAC name is [(3aS,4R,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 1-(trifluoromethyl)cyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: [(3aS,4R,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 1-(trifluoromethyl)cyclopropane-1-carboxylate
• PubChem CID: 126539067
• Molecular Formula: C14H19F3N6O5
• Molecular Weight: 408.34 g/mol
• Exact Mass: 408.14
• IUPAC Name: [(3aS,4R,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 1-(trifluoromethyl)cyclopropane-1-carboxylate
• SMILES: NC1=N[C@H]2[C@H](CO)N=C(N)N3C[C@H](OC(=O)C4(C(F)(F)F)CC4)C(O)(O)[C@]23N1
• InChI: InChI=1S/C14H19F3N6O5/c15-14(16,17)11(1-2-11)8(25)28-6-3-23-10(19)20-5(4-24)7-12(23,13(6,26)27)22-9(18)21-7/h5-7,24,26-27H,1-4H2,(H2,19,20)(H3,18,21,22)/t5-,6-,7-,12-/m0/s1
• InChIKey: XPBDZLSCLZEIPY-JCDSGLBZSA-N
• XLogP: -3.09
• TPSA: 179.02 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	408.34
LogP ≤ 5	-3.09
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3aS,4R,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 1-(trifluoromethyl)cyclopropane-1-carboxylate?

The IUPAC name of [(3aS,4R,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 1-(trifluoromethyl)cyclopropane-1-carboxylate (CID 126539067) is [(3aS,4R,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 1-(trifluoromethyl)cyclopropane-1-carboxylate.

What is the SMILES notation for [(3aS,4R,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 1-(trifluoromethyl)cyclopropane-1-carboxylate?

The canonical SMILES for [(3aS,4R,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 1-(trifluoromethyl)cyclopropane-1-carboxylate is NC1=N[C@H]2[C@H](CO)N=C(N)N3C[C@H](OC(=O)C4(C(F)(F)F)CC4)C(O)(O)[C@]23N1.

What is the InChIKey of [(3aS,4R,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 1-(trifluoromethyl)cyclopropane-1-carboxylate?

The InChIKey is XPBDZLSCLZEIPY-JCDSGLBZSA-N. The full InChI is InChI=1S/C14H19F3N6O5/c15-14(16,17)11(1-2-11)8(25)28-6-3-23-10(19)20-5(4-24)7-12(23,13(6,26)27)22-9(18)21-7/h5-7,24,26-27H,1-4H2,(H2,19,20)(H3,18,21,22)/t5-,6-,7-,12-/m0/s1.

What are the key properties of [(3aS,4R,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 1-(trifluoromethyl)cyclopropane-1-carboxylate?

[(3aS,4R,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 1-(trifluoromethyl)cyclopropane-1-carboxylate has a molecular weight of 408.34 g/mol, XLogP of -3.09, 3 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aS,4R,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 1-(trifluoromethyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 126539067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).