[(2S,3aS,4R,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-2,3,3a,4,8,9-hexahydro-1H-pyrrolo[1,2-c]purin-9-yl] (2E)-2-[(Z)-3-(trifluoromethoxy)prop-1-enyl]penta-2,4-dienoate

C18H25F3N6O6 — CID 118442971

IUPAC[(2S,3aS,4R,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-2,3,3a,4,8,9-hexahydro-1H-pyrrolo[1,2-c]purin-9-yl] (2E)-2-[(Z)-3-(trifluoromethoxy)prop-1-enyl]penta-2,4-dienoate
SMILESC=C/C=C(\C=C/COC(F)(F)F)C(=O)O[C@H]1CN2C(N)=N[C@@H](CO)[C@@H]3N[C@H](N)N[C@@]32C1(O)O
InChIInChI=1S/C18H25F3N6O6/c1-2-4-9(5-3-6-32-18(19,20)21)13(29)33-11-7-27-15(23)24-10(8-28)12-16(27,17(11,30)31)26-14(22)25-12/h2-5,10-12,14,25-26,28,30-31H,1,6-8,22H2,(H2,23,24)/b5-3-,9-4+/t10-,11-,12-,14-,16-/m0/s1
InChIKeyKTIIOLYPPVIVMJ-OTOUPOMUSA-N
MW478.43 g/mol
LogP-2.71
Rot. Bonds7

About [(2S,3aS,4R,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-2,3,3a,4,8,9-hexahydro-1H-pyrrolo[1,2-c]purin-9-yl] (2E)-2-[(Z)-3-(trifluoromethoxy)prop-1-enyl]penta-2,4-dienoate

[(2S,3aS,4R,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-2,3,3a,4,8,9-hexahydro-1H-pyrrolo[1,2-c]purin-9-yl] (2E)-2-[(Z)-3-(trifluoromethoxy)prop-1-enyl]penta-2,4-dienoate (PubChem CID 118442971) has the molecular formula C18H25F3N6O6 and a molecular weight of 478.43 g/mol. Its IUPAC name is [(2S,3aS,4R,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-2,3,3a,4,8,9-hexahydro-1H-pyrrolo[1,2-c]purin-9-yl] (2E)-2-[(Z)-3-(trifluoromethoxy)prop-1-enyl]penta-2,4-dienoate.

Molecular Properties

Compound Name[(2S,3aS,4R,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-2,3,3a,4,8,9-hexahydro-1H-pyrrolo[1,2-c]purin-9-yl] (2E)-2-[(Z)-3-(trifluoromethoxy)prop-1-enyl]penta-2,4-dienoate
PubChem CID118442971
Molecular FormulaC18H25F3N6O6
Molecular Weight478.43 g/mol
Exact Mass478.18
IUPAC Name[(2S,3aS,4R,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-2,3,3a,4,8,9-hexahydro-1H-pyrrolo[1,2-c]purin-9-yl] (2E)-2-[(Z)-3-(trifluoromethoxy)prop-1-enyl]penta-2,4-dienoate
SMILESC=C/C=C(\C=C/COC(F)(F)F)C(=O)O[C@H]1CN2C(N)=N[C@@H](CO)[C@@H]3N[C@H](N)N[C@@]32C1(O)O
InChIInChI=1S/C18H25F3N6O6/c1-2-4-9(5-3-6-32-18(19,20)21)13(29)33-11-7-27-15(23)24-10(8-28)12-16(27,17(11,30)31)26-14(22)25-12/h2-5,10-12,14,25-26,28,30-31H,1,6-8,22H2,(H2,23,24)/b5-3-,9-4+/t10-,11-,12-,14-,16-/m0/s1
InChIKeyKTIIOLYPPVIVMJ-OTOUPOMUSA-N
XLogP-2.71
TPSA187.92 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500478.43
LogP ≤ 5-2.71
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [(2S,3aS,4R,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-2,3,3a,4,8,9-hexahydro-1H-pyrrolo[1,2-c]purin-9-yl] (2E)-2-[(Z)-3-(trifluoromethoxy)prop-1-enyl]penta-2,4-dienoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3aS,4R,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-2,3,3a,4,8,9-hexahydro-1H-pyrrolo[1,2-c]purin-9-yl] (2E)-2-[(Z)-3-(trifluoromethoxy)prop-1-enyl]penta-2,4-dienoate?
The IUPAC name of [(2S,3aS,4R,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-2,3,3a,4,8,9-hexahydro-1H-pyrrolo[1,2-c]purin-9-yl] (2E)-2-[(Z)-3-(trifluoromethoxy)prop-1-enyl]penta-2,4-dienoate (CID 118442971) is [(2S,3aS,4R,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-2,3,3a,4,8,9-hexahydro-1H-pyrrolo[1,2-c]purin-9-yl] (2E)-2-[(Z)-3-(trifluoromethoxy)prop-1-enyl]penta-2,4-dienoate.
What is the SMILES notation for [(2S,3aS,4R,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-2,3,3a,4,8,9-hexahydro-1H-pyrrolo[1,2-c]purin-9-yl] (2E)-2-[(Z)-3-(trifluoromethoxy)prop-1-enyl]penta-2,4-dienoate?
The canonical SMILES for [(2S,3aS,4R,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-2,3,3a,4,8,9-hexahydro-1H-pyrrolo[1,2-c]purin-9-yl] (2E)-2-[(Z)-3-(trifluoromethoxy)prop-1-enyl]penta-2,4-dienoate is C=C/C=C(\C=C/COC(F)(F)F)C(=O)O[C@H]1CN2C(N)=N[C@@H](CO)[C@@H]3N[C@H](N)N[C@@]32C1(O)O.
What is the InChIKey of [(2S,3aS,4R,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-2,3,3a,4,8,9-hexahydro-1H-pyrrolo[1,2-c]purin-9-yl] (2E)-2-[(Z)-3-(trifluoromethoxy)prop-1-enyl]penta-2,4-dienoate?
The InChIKey is KTIIOLYPPVIVMJ-OTOUPOMUSA-N. The full InChI is InChI=1S/C18H25F3N6O6/c1-2-4-9(5-3-6-32-18(19,20)21)13(29)33-11-7-27-15(23)24-10(8-28)12-16(27,17(11,30)31)26-14(22)25-12/h2-5,10-12,14,25-26,28,30-31H,1,6-8,22H2,(H2,23,24)/b5-3-,9-4+/t10-,11-,12-,14-,16-/m0/s1.
What are the key properties of [(2S,3aS,4R,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-2,3,3a,4,8,9-hexahydro-1H-pyrrolo[1,2-c]purin-9-yl] (2E)-2-[(Z)-3-(trifluoromethoxy)prop-1-enyl]penta-2,4-dienoate?
[(2S,3aS,4R,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-2,3,3a,4,8,9-hexahydro-1H-pyrrolo[1,2-c]purin-9-yl] (2E)-2-[(Z)-3-(trifluoromethoxy)prop-1-enyl]penta-2,4-dienoate has a molecular weight of 478.43 g/mol, XLogP of -2.71, 7 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3aS,4R,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-2,3,3a,4,8,9-hexahydro-1H-pyrrolo[1,2-c]purin-9-yl] (2E)-2-[(Z)-3-(trifluoromethoxy)prop-1-enyl]penta-2,4-dienoate is sourced from PubChem (CID 118442971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).