[(3aS,4S,8S,9S,10aS)-2,6-diamino-4-ethyl-10,10-dihydroxy-8-methyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 2-methyl-5-(trifluoromethyl)benzoate

C20H25F3N6O4 — CID 126501402

IUPAC[(3aS,4S,8S,9S,10aS)-2,6-diamino-4-ethyl-10,10-dihydroxy-8-methyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 2-methyl-5-(trifluoromethyl)benzoate
SMILESCC[C@@H]1N=C(N)N2[C@@H](C)[C@H](OC(=O)c3cc(C(F)(F)F)ccc3C)C(O)(O)[C@@]23NC(N)=N[C@@H]13
InChIInChI=1S/C20H25F3N6O4/c1-4-12-13-18(28-16(24)27-13)19(31,32)14(9(3)29(18)17(25)26-12)33-15(30)11-7-10(20(21,22)23)6-5-8(11)2/h5-7,9,12-14,31-32H,4H2,1-3H3,(H2,25,26)(H3,24,27,28)/t9-,12-,13-,14-,18-/m0/s1
InChIKeyMJDGJFNZBPPNII-RQAVHYDGSA-N
MW470.45 g/mol
LogP0.01
Rot. Bonds3

About [(3aS,4S,8S,9S,10aS)-2,6-diamino-4-ethyl-10,10-dihydroxy-8-methyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 2-methyl-5-(trifluoromethyl)benzoate

[(3aS,4S,8S,9S,10aS)-2,6-diamino-4-ethyl-10,10-dihydroxy-8-methyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 2-methyl-5-(trifluoromethyl)benzoate (PubChem CID 126501402) has the molecular formula C20H25F3N6O4 and a molecular weight of 470.45 g/mol. Its IUPAC name is [(3aS,4S,8S,9S,10aS)-2,6-diamino-4-ethyl-10,10-dihydroxy-8-methyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 2-methyl-5-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[(3aS,4S,8S,9S,10aS)-2,6-diamino-4-ethyl-10,10-dihydroxy-8-methyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 2-methyl-5-(trifluoromethyl)benzoate
PubChem CID126501402
Molecular FormulaC20H25F3N6O4
Molecular Weight470.45 g/mol
Exact Mass470.19
IUPAC Name[(3aS,4S,8S,9S,10aS)-2,6-diamino-4-ethyl-10,10-dihydroxy-8-methyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 2-methyl-5-(trifluoromethyl)benzoate
SMILESCC[C@@H]1N=C(N)N2[C@@H](C)[C@H](OC(=O)c3cc(C(F)(F)F)ccc3C)C(O)(O)[C@@]23NC(N)=N[C@@H]13
InChIInChI=1S/C20H25F3N6O4/c1-4-12-13-18(28-16(24)27-13)19(31,32)14(9(3)29(18)17(25)26-12)33-15(30)11-7-10(20(21,22)23)6-5-8(11)2/h5-7,9,12-14,31-32H,4H2,1-3H3,(H2,25,26)(H3,24,27,28)/t9-,12-,13-,14-,18-/m0/s1
InChIKeyMJDGJFNZBPPNII-RQAVHYDGSA-N
XLogP0.01
TPSA158.79 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.45
LogP ≤ 50.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(3aS,4S,8S,9S,10aS)-2,6-diamino-4-ethyl-10,10-dihydroxy-8-methyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 2-methyl-5-(trifluoromethyl)benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aS,4S,8S,9S,10aS)-2,6-diamino-4-ethyl-10,10-dihydroxy-8-methyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 2-methyl-5-(trifluoromethyl)benzoate?
The IUPAC name of [(3aS,4S,8S,9S,10aS)-2,6-diamino-4-ethyl-10,10-dihydroxy-8-methyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 2-methyl-5-(trifluoromethyl)benzoate (CID 126501402) is [(3aS,4S,8S,9S,10aS)-2,6-diamino-4-ethyl-10,10-dihydroxy-8-methyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 2-methyl-5-(trifluoromethyl)benzoate.
What is the SMILES notation for [(3aS,4S,8S,9S,10aS)-2,6-diamino-4-ethyl-10,10-dihydroxy-8-methyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 2-methyl-5-(trifluoromethyl)benzoate?
The canonical SMILES for [(3aS,4S,8S,9S,10aS)-2,6-diamino-4-ethyl-10,10-dihydroxy-8-methyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 2-methyl-5-(trifluoromethyl)benzoate is CC[C@@H]1N=C(N)N2[C@@H](C)[C@H](OC(=O)c3cc(C(F)(F)F)ccc3C)C(O)(O)[C@@]23NC(N)=N[C@@H]13.
What is the InChIKey of [(3aS,4S,8S,9S,10aS)-2,6-diamino-4-ethyl-10,10-dihydroxy-8-methyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 2-methyl-5-(trifluoromethyl)benzoate?
The InChIKey is MJDGJFNZBPPNII-RQAVHYDGSA-N. The full InChI is InChI=1S/C20H25F3N6O4/c1-4-12-13-18(28-16(24)27-13)19(31,32)14(9(3)29(18)17(25)26-12)33-15(30)11-7-10(20(21,22)23)6-5-8(11)2/h5-7,9,12-14,31-32H,4H2,1-3H3,(H2,25,26)(H3,24,27,28)/t9-,12-,13-,14-,18-/m0/s1.
What are the key properties of [(3aS,4S,8S,9S,10aS)-2,6-diamino-4-ethyl-10,10-dihydroxy-8-methyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 2-methyl-5-(trifluoromethyl)benzoate?
[(3aS,4S,8S,9S,10aS)-2,6-diamino-4-ethyl-10,10-dihydroxy-8-methyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 2-methyl-5-(trifluoromethyl)benzoate has a molecular weight of 470.45 g/mol, XLogP of 0.01, 3 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4S,8S,9S,10aS)-2,6-diamino-4-ethyl-10,10-dihydroxy-8-methyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 2-methyl-5-(trifluoromethyl)benzoate is sourced from PubChem (CID 126501402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).