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

C18H20F3N7O6 — CID 118441788

IUPAC[(4R,9S,10aS)-2,6-diamino-4-(carbamoyloxymethyl)-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 4-(trifluoromethyl)benzoate
SMILESNC(=O)OC[C@@H]1N=C(N)N2C[C@H](OC(=O)c3ccc(C(F)(F)F)cc3)C(O)(O)[C@@]23NC(N)=NC13
InChIInChI=1S/C18H20F3N7O6/c19-18(20,21)8-3-1-7(2-4-8)12(29)34-10-5-28-14(23)25-9(6-33-15(24)30)11-16(28,17(10,31)32)27-13(22)26-11/h1-4,9-11,31-32H,5-6H2,(H2,23,25)(H2,24,30)(H3,22,26,27)/t9-,10-,11?,16-/m0/s1
InChIKeyASYFYJSLTNBFQG-ZXXYZJNTSA-N
MW487.40 g/mol
LogP-2.00
Rot. Bonds4

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

[(4R,9S,10aS)-2,6-diamino-4-(carbamoyloxymethyl)-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 4-(trifluoromethyl)benzoate (PubChem CID 118441788) has the molecular formula C18H20F3N7O6 and a molecular weight of 487.40 g/mol. Its IUPAC name is [(4R,9S,10aS)-2,6-diamino-4-(carbamoyloxymethyl)-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[(4R,9S,10aS)-2,6-diamino-4-(carbamoyloxymethyl)-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 4-(trifluoromethyl)benzoate
PubChem CID118441788
Molecular FormulaC18H20F3N7O6
Molecular Weight487.40 g/mol
Exact Mass487.14
IUPAC Name[(4R,9S,10aS)-2,6-diamino-4-(carbamoyloxymethyl)-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 4-(trifluoromethyl)benzoate
SMILESNC(=O)OC[C@@H]1N=C(N)N2C[C@H](OC(=O)c3ccc(C(F)(F)F)cc3)C(O)(O)[C@@]23NC(N)=NC13
InChIInChI=1S/C18H20F3N7O6/c19-18(20,21)8-3-1-7(2-4-8)12(29)34-10-5-28-14(23)25-9(6-33-15(24)30)11-16(28,17(10,31)32)27-13(22)26-11/h1-4,9-11,31-32H,5-6H2,(H2,23,25)(H2,24,30)(H3,22,26,27)/t9-,10-,11?,16-/m0/s1
InChIKeyASYFYJSLTNBFQG-ZXXYZJNTSA-N
XLogP-2.00
TPSA211.11 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500487.40
LogP ≤ 5-2.00
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

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 [(4R,9S,10aS)-2,6-diamino-4-(carbamoyloxymethyl)-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 4-(trifluoromethyl)benzoate?
The IUPAC name of [(4R,9S,10aS)-2,6-diamino-4-(carbamoyloxymethyl)-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 4-(trifluoromethyl)benzoate (CID 118441788) is [(4R,9S,10aS)-2,6-diamino-4-(carbamoyloxymethyl)-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 4-(trifluoromethyl)benzoate.
What is the SMILES notation for [(4R,9S,10aS)-2,6-diamino-4-(carbamoyloxymethyl)-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 4-(trifluoromethyl)benzoate?
The canonical SMILES for [(4R,9S,10aS)-2,6-diamino-4-(carbamoyloxymethyl)-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 4-(trifluoromethyl)benzoate is NC(=O)OC[C@@H]1N=C(N)N2C[C@H](OC(=O)c3ccc(C(F)(F)F)cc3)C(O)(O)[C@@]23NC(N)=NC13.
What is the InChIKey of [(4R,9S,10aS)-2,6-diamino-4-(carbamoyloxymethyl)-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 4-(trifluoromethyl)benzoate?
The InChIKey is ASYFYJSLTNBFQG-ZXXYZJNTSA-N. The full InChI is InChI=1S/C18H20F3N7O6/c19-18(20,21)8-3-1-7(2-4-8)12(29)34-10-5-28-14(23)25-9(6-33-15(24)30)11-16(28,17(10,31)32)27-13(22)26-11/h1-4,9-11,31-32H,5-6H2,(H2,23,25)(H2,24,30)(H3,22,26,27)/t9-,10-,11?,16-/m0/s1.
What are the key properties of [(4R,9S,10aS)-2,6-diamino-4-(carbamoyloxymethyl)-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 4-(trifluoromethyl)benzoate?
[(4R,9S,10aS)-2,6-diamino-4-(carbamoyloxymethyl)-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 4-(trifluoromethyl)benzoate has a molecular weight of 487.40 g/mol, XLogP of -2.00, 4 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,9S,10aS)-2,6-diamino-4-(carbamoyloxymethyl)-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 4-(trifluoromethyl)benzoate is sourced from PubChem (CID 118441788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).