[(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-chloro-4-fluorobenzoate

C16H18ClFN6O5 — CID 126501393

IUPAC[(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-chloro-4-fluorobenzoate
SMILESNC1=N[C@H]2[C@H](CO)N=C(N)N3C[C@H](OC(=O)c4ccc(F)cc4Cl)C(O)(O)[C@]23N1
InChIInChI=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
InChIKeyHLJJNNPHQAQLII-VEABSNGSSA-N
MW428.81 g/mol
LogP-2.33
Rot. Bonds3

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-chloro-4-fluorobenzoate

[(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-chloro-4-fluorobenzoate (PubChem CID 126501393) has the molecular formula C16H18ClFN6O5 and a molecular weight of 428.81 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-chloro-4-fluorobenzoate.

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-chloro-4-fluorobenzoate
PubChem CID126501393
Molecular FormulaC16H18ClFN6O5
Molecular Weight428.81 g/mol
Exact Mass428.10
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-chloro-4-fluorobenzoate
SMILESNC1=N[C@H]2[C@H](CO)N=C(N)N3C[C@H](OC(=O)c4ccc(F)cc4Cl)C(O)(O)[C@]23N1
InChIInChI=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
InChIKeyHLJJNNPHQAQLII-VEABSNGSSA-N
XLogP-2.33
TPSA179.02 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500428.81
LogP ≤ 5-2.33
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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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-chloro-4-fluorobenzoate?
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-chloro-4-fluorobenzoate (CID 126501393) 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-chloro-4-fluorobenzoate.
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-chloro-4-fluorobenzoate?
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-chloro-4-fluorobenzoate is NC1=N[C@H]2[C@H](CO)N=C(N)N3C[C@H](OC(=O)c4ccc(F)cc4Cl)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-chloro-4-fluorobenzoate?
The InChIKey is HLJJNNPHQAQLII-VEABSNGSSA-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 [(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-chloro-4-fluorobenzoate?
[(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-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 [(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-chloro-4-fluorobenzoate is sourced from PubChem (CID 126501393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).