[(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] 2,3-difluorobenzoate

C16H18F2N6O5 — CID 126501414

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] 2,3-difluorobenzoate

[(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] 2,3-difluorobenzoate (PubChem CID 126501414) has the molecular formula C16H18F2N6O5 and a molecular weight of 412.35 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] 2,3-difluorobenzoate.

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] 2,3-difluorobenzoate
• PubChem CID: 126501414
• Molecular Formula: C16H18F2N6O5
• Molecular Weight: 412.35 g/mol
• Exact Mass: 412.13
• 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] 2,3-difluorobenzoate
• SMILES: NC1=N[C@H]2[C@H](CO)N=C(N)N3C[C@H](OC(=O)c4cccc(F)c4F)C(O)(O)[C@]23N1
• InChI: InChI=1S/C16H18F2N6O5/c17-7-3-1-2-6(10(7)18)12(26)29-9-4-24-14(20)21-8(5-25)11-15(24,16(9,27)28)23-13(19)22-11/h1-3,8-9,11,25,27-28H,4-5H2,(H2,20,21)(H3,19,22,23)/t8-,9-,11-,15-/m0/s1
• InChIKey: KFDULBARGPSZHI-HMDHDUFGSA-N
• XLogP: -2.84
• TPSA: 179.02 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	412.35
LogP ≤ 5	-2.84
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] 2,3-difluorobenzoate?

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] 2,3-difluorobenzoate (CID 126501414) 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] 2,3-difluorobenzoate.

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] 2,3-difluorobenzoate?

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] 2,3-difluorobenzoate is NC1=N[C@H]2[C@H](CO)N=C(N)N3C[C@H](OC(=O)c4cccc(F)c4F)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] 2,3-difluorobenzoate?

The InChIKey is KFDULBARGPSZHI-HMDHDUFGSA-N. The full InChI is InChI=1S/C16H18F2N6O5/c17-7-3-1-2-6(10(7)18)12(26)29-9-4-24-14(20)21-8(5-25)11-15(24,16(9,27)28)23-13(19)22-11/h1-3,8-9,11,25,27-28H,4-5H2,(H2,20,21)(H3,19,22,23)/t8-,9-,11-,15-/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] 2,3-difluorobenzoate?

[(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] 2,3-difluorobenzoate has a molecular weight of 412.35 g/mol, XLogP of -2.84, 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] 2,3-difluorobenzoate is sourced from PubChem (CID 126501414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).