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

C16H19FN6O5 — CID 118442634

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

[(3aS,4R,9S)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 4-fluorobenzoate (PubChem CID 118442634) has the molecular formula C16H19FN6O5 and a molecular weight of 394.36 g/mol. Its IUPAC name is [(3aS,4R,9S)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 4-fluorobenzoate.

Molecular Properties

• Compound Name: [(3aS,4R,9S)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 4-fluorobenzoate
• PubChem CID: 118442634
• Molecular Formula: C16H19FN6O5
• Molecular Weight: 394.36 g/mol
• Exact Mass: 394.14
• IUPAC Name: [(3aS,4R,9S)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 4-fluorobenzoate
• SMILES: NC1=NC2[C@H](CO)N=C(N)N3C[C@H](OC(=O)c4ccc(F)cc4)C(O)(O)C23N1
• InChI: InChI=1S/C16H19FN6O5/c17-8-3-1-7(2-4-8)12(25)28-10-5-23-14(19)20-9(6-24)11-15(23,16(10,26)27)22-13(18)21-11/h1-4,9-11,24,26-27H,5-6H2,(H2,19,20)(H3,18,21,22)/t9-,10-,11?,15?/m0/s1
• InChIKey: SECJDXWDZKGKKG-ZNPWSYNXSA-N
• XLogP: -2.98
• 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	394.36
LogP ≤ 5	-2.98
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)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 4-fluorobenzoate?

The IUPAC name of [(3aS,4R,9S)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 4-fluorobenzoate (CID 118442634) is [(3aS,4R,9S)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 4-fluorobenzoate.

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

The canonical SMILES for [(3aS,4R,9S)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 4-fluorobenzoate is NC1=NC2[C@H](CO)N=C(N)N3C[C@H](OC(=O)c4ccc(F)cc4)C(O)(O)C23N1.

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

The InChIKey is SECJDXWDZKGKKG-ZNPWSYNXSA-N. The full InChI is InChI=1S/C16H19FN6O5/c17-8-3-1-7(2-4-8)12(25)28-10-5-23-14(19)20-9(6-24)11-15(23,16(10,26)27)22-13(18)21-11/h1-4,9-11,24,26-27H,5-6H2,(H2,19,20)(H3,18,21,22)/t9-,10-,11?,15?/m0/s1.

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

[(3aS,4R,9S)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 4-fluorobenzoate has a molecular weight of 394.36 g/mol, XLogP of -2.98, 3 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aS,4R,9S)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 4-fluorobenzoate is sourced from PubChem (CID 118442634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).