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

C19H20F6N6O5 — CID 118442563

IUPAC[(4R,8S,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-8-methyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 2,4-bis(trifluoromethyl)benzoate
SMILESC[C@H]1[C@H](OC(=O)c2ccc(C(F)(F)F)cc2C(F)(F)F)C(O)(O)[C@]23NC(N)=NC2[C@H](CO)N=C(N)N13
InChIInChI=1S/C19H20F6N6O5/c1-6-12(36-13(33)8-3-2-7(18(20,21)22)4-9(8)19(23,24)25)17(34,35)16-11(29-14(26)30-16)10(5-32)28-15(27)31(6)16/h2-4,6,10-12,32,34-35H,5H2,1H3,(H2,27,28)(H3,26,29,30)/t6-,10-,11?,12-,16-/m0/s1
InChIKeyACQJPSCVMXADCL-RGYAPZJWSA-N
MW526.39 g/mol
LogP-0.69
Rot. Bonds3

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

[(4R,8S,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-8-methyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 2,4-bis(trifluoromethyl)benzoate (PubChem CID 118442563) has the molecular formula C19H20F6N6O5 and a molecular weight of 526.39 g/mol. Its IUPAC name is [(4R,8S,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-8-methyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 2,4-bis(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[(4R,8S,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-8-methyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 2,4-bis(trifluoromethyl)benzoate
PubChem CID118442563
Molecular FormulaC19H20F6N6O5
Molecular Weight526.39 g/mol
Exact Mass526.14
IUPAC Name[(4R,8S,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-8-methyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 2,4-bis(trifluoromethyl)benzoate
SMILESC[C@H]1[C@H](OC(=O)c2ccc(C(F)(F)F)cc2C(F)(F)F)C(O)(O)[C@]23NC(N)=NC2[C@H](CO)N=C(N)N13
InChIInChI=1S/C19H20F6N6O5/c1-6-12(36-13(33)8-3-2-7(18(20,21)22)4-9(8)19(23,24)25)17(34,35)16-11(29-14(26)30-16)10(5-32)28-15(27)31(6)16/h2-4,6,10-12,32,34-35H,5H2,1H3,(H2,27,28)(H3,26,29,30)/t6-,10-,11?,12-,16-/m0/s1
InChIKeyACQJPSCVMXADCL-RGYAPZJWSA-N
XLogP-0.69
TPSA179.02 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500526.39
LogP ≤ 5-0.69
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,8S,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-8-methyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 2,4-bis(trifluoromethyl)benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4R,8S,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-8-methyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 2,4-bis(trifluoromethyl)benzoate?
The IUPAC name of [(4R,8S,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-8-methyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 2,4-bis(trifluoromethyl)benzoate (CID 118442563) is [(4R,8S,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-8-methyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 2,4-bis(trifluoromethyl)benzoate.
What is the SMILES notation for [(4R,8S,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-8-methyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 2,4-bis(trifluoromethyl)benzoate?
The canonical SMILES for [(4R,8S,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-8-methyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 2,4-bis(trifluoromethyl)benzoate is C[C@H]1[C@H](OC(=O)c2ccc(C(F)(F)F)cc2C(F)(F)F)C(O)(O)[C@]23NC(N)=NC2[C@H](CO)N=C(N)N13.
What is the InChIKey of [(4R,8S,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-8-methyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 2,4-bis(trifluoromethyl)benzoate?
The InChIKey is ACQJPSCVMXADCL-RGYAPZJWSA-N. The full InChI is InChI=1S/C19H20F6N6O5/c1-6-12(36-13(33)8-3-2-7(18(20,21)22)4-9(8)19(23,24)25)17(34,35)16-11(29-14(26)30-16)10(5-32)28-15(27)31(6)16/h2-4,6,10-12,32,34-35H,5H2,1H3,(H2,27,28)(H3,26,29,30)/t6-,10-,11?,12-,16-/m0/s1.
What are the key properties of [(4R,8S,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-8-methyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 2,4-bis(trifluoromethyl)benzoate?
[(4R,8S,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-8-methyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 2,4-bis(trifluoromethyl)benzoate has a molecular weight of 526.39 g/mol, XLogP of -0.69, 3 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,8S,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-8-methyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 2,4-bis(trifluoromethyl)benzoate is sourced from PubChem (CID 118442563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).