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

C17H19F3N6O5 — CID 118442232

IUPAC[(4R,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 3-(trifluoromethyl)benzoate
SMILESNC1=NC2[C@H](CO)N=C(N)N3C[C@H](OC(=O)c4cccc(C(F)(F)F)c4)C(O)(O)[C@]23N1
InChIInChI=1S/C17H19F3N6O5/c18-17(19,20)8-3-1-2-7(4-8)12(28)31-10-5-26-14(22)23-9(6-27)11-15(26,16(10,29)30)25-13(21)24-11/h1-4,9-11,27,29-30H,5-6H2,(H2,22,23)(H3,21,24,25)/t9-,10-,11?,15-/m0/s1
InChIKeyZSQUKZWXTLKXNA-CPXVWFRBSA-N
MW444.37 g/mol
LogP-2.10
Rot. Bonds3

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

[(4R,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 3-(trifluoromethyl)benzoate (PubChem CID 118442232) has the molecular formula C17H19F3N6O5 and a molecular weight of 444.37 g/mol. Its IUPAC name is [(4R,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 3-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[(4R,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 3-(trifluoromethyl)benzoate
PubChem CID118442232
Molecular FormulaC17H19F3N6O5
Molecular Weight444.37 g/mol
Exact Mass444.14
IUPAC Name[(4R,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 3-(trifluoromethyl)benzoate
SMILESNC1=NC2[C@H](CO)N=C(N)N3C[C@H](OC(=O)c4cccc(C(F)(F)F)c4)C(O)(O)[C@]23N1
InChIInChI=1S/C17H19F3N6O5/c18-17(19,20)8-3-1-2-7(4-8)12(28)31-10-5-26-14(22)23-9(6-27)11-15(26,16(10,29)30)25-13(21)24-11/h1-4,9-11,27,29-30H,5-6H2,(H2,22,23)(H3,21,24,25)/t9-,10-,11?,15-/m0/s1
InChIKeyZSQUKZWXTLKXNA-CPXVWFRBSA-N
XLogP-2.10
TPSA179.02 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500444.37
LogP ≤ 5-2.10
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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

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Related Compounds

CID 126501374
CID 126501374
CID 126501393
CID 126501393
CID 130335034
CID 130335034
CID 153469370
CID 153469370
CID 118441767
CID 118441767
CID 118441771
CID 118441771
CID 118441788
CID 118441788
CID 118441859
CID 118441859
CID 118441860
CID 118441860
CID 118442002
CID 118442002
CID 118442183
CID 118442183
CID 118442186
CID 118442186

Frequently Asked Questions

What is the IUPAC name of [(4R,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 3-(trifluoromethyl)benzoate?
The IUPAC name of [(4R,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 3-(trifluoromethyl)benzoate (CID 118442232) is [(4R,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 3-(trifluoromethyl)benzoate.
What is the SMILES notation for [(4R,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 3-(trifluoromethyl)benzoate?
The canonical SMILES for [(4R,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 3-(trifluoromethyl)benzoate is NC1=NC2[C@H](CO)N=C(N)N3C[C@H](OC(=O)c4cccc(C(F)(F)F)c4)C(O)(O)[C@]23N1.
What is the InChIKey of [(4R,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 3-(trifluoromethyl)benzoate?
The InChIKey is ZSQUKZWXTLKXNA-CPXVWFRBSA-N. The full InChI is InChI=1S/C17H19F3N6O5/c18-17(19,20)8-3-1-2-7(4-8)12(28)31-10-5-26-14(22)23-9(6-27)11-15(26,16(10,29)30)25-13(21)24-11/h1-4,9-11,27,29-30H,5-6H2,(H2,22,23)(H3,21,24,25)/t9-,10-,11?,15-/m0/s1.
What are the key properties of [(4R,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 3-(trifluoromethyl)benzoate?
[(4R,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 3-(trifluoromethyl)benzoate has a molecular weight of 444.37 g/mol, XLogP of -2.10, 3 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 3-(trifluoromethyl)benzoate is sourced from PubChem (CID 118442232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).