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

C16H18ClFN6O5 — CID 118441859

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

[(4R,9S)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 2-chloro-4-fluorobenzoate (PubChem CID 118441859) has the molecular formula C16H18ClFN6O5 and a molecular weight of 428.81 g/mol. Its IUPAC name is [(4R,9S)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 2-chloro-4-fluorobenzoate.

Molecular Properties

• Compound Name: [(4R,9S)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 2-chloro-4-fluorobenzoate
• PubChem CID: 118441859
• Molecular Formula: C16H18ClFN6O5
• Molecular Weight: 428.81 g/mol
• Exact Mass: 428.10
• IUPAC Name: [(4R,9S)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 2-chloro-4-fluorobenzoate
• SMILES: NC1=NC2[C@H](CO)N=C(N)N3C[C@H](OC(=O)c4ccc(F)cc4Cl)C(O)(O)C23N1
• InChI: InChI=1S/C16H18ClFN6O5/c17-8-3-6(18)1-2-7(8)12(26)29-10-4-24-14(20)21-9(5-25)11-15(24,16(10,27)28)23-13(19)22-11/h1-3,9-11,25,27-28H,4-5H2,(H2,20,21)(H3,19,22,23)/t9-,10-,11?,15?/m0/s1
• InChIKey: HLJJNNPHQAQLII-ZNPWSYNXSA-N
• XLogP: -2.33
• 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	428.81
LogP ≤ 5	-2.33
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 [(4R,9S)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 2-chloro-4-fluorobenzoate?

The IUPAC name of [(4R,9S)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 2-chloro-4-fluorobenzoate (CID 118441859) is [(4R,9S)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 2-chloro-4-fluorobenzoate.

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

The canonical SMILES for [(4R,9S)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 2-chloro-4-fluorobenzoate is NC1=NC2[C@H](CO)N=C(N)N3C[C@H](OC(=O)c4ccc(F)cc4Cl)C(O)(O)C23N1.

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

The InChIKey is HLJJNNPHQAQLII-ZNPWSYNXSA-N. The full InChI is InChI=1S/C16H18ClFN6O5/c17-8-3-6(18)1-2-7(8)12(26)29-10-4-24-14(20)21-9(5-25)11-15(24,16(10,27)28)23-13(19)22-11/h1-3,9-11,25,27-28H,4-5H2,(H2,20,21)(H3,19,22,23)/t9-,10-,11?,15?/m0/s1.

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

[(4R,9S)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 2-chloro-4-fluorobenzoate has a molecular weight of 428.81 g/mol, XLogP of -2.33, 3 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R,9S)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 2-chloro-4-fluorobenzoate is sourced from PubChem (CID 118441859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).