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

C22H21F6N7O6 — CID 130335034

IUPAC[(3aS,4S,9S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 2,5-bis(trifluoromethyl)benzoate
SMILESNC1=N[C@H]2[C@H](CN3C(=O)CCC3=O)N=C(N)N3C[C@H](OC(=O)c4cc(C(F)(F)F)ccc4C(F)(F)F)C(O)(O)[C@]23N1
InChIInChI=1S/C22H21F6N7O6/c23-21(24,25)8-1-2-10(22(26,27)28)9(5-8)16(38)41-12-7-35-18(30)31-11(6-34-13(36)3-4-14(34)37)15-19(35,20(12,39)40)33-17(29)32-15/h1-2,5,11-12,15,39-40H,3-4,6-7H2,(H2,30,31)(H3,29,32,33)/t11-,12-,15-,19-/m0/s1
InChIKeyYOOKSEJVGUTPAS-UPDUFCCMSA-N
MW593.44 g/mol
LogP-0.93
Rot. Bonds4

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

[(3aS,4S,9S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 2,5-bis(trifluoromethyl)benzoate (PubChem CID 130335034) has the molecular formula C22H21F6N7O6 and a molecular weight of 593.44 g/mol. Its IUPAC name is [(3aS,4S,9S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 2,5-bis(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[(3aS,4S,9S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 2,5-bis(trifluoromethyl)benzoate
PubChem CID130335034
Molecular FormulaC22H21F6N7O6
Molecular Weight593.44 g/mol
Exact Mass593.15
IUPAC Name[(3aS,4S,9S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 2,5-bis(trifluoromethyl)benzoate
SMILESNC1=N[C@H]2[C@H](CN3C(=O)CCC3=O)N=C(N)N3C[C@H](OC(=O)c4cc(C(F)(F)F)ccc4C(F)(F)F)C(O)(O)[C@]23N1
InChIInChI=1S/C22H21F6N7O6/c23-21(24,25)8-1-2-10(22(26,27)28)9(5-8)16(38)41-12-7-35-18(30)31-11(6-34-13(36)3-4-14(34)37)15-19(35,20(12,39)40)33-17(29)32-15/h1-2,5,11-12,15,39-40H,3-4,6-7H2,(H2,30,31)(H3,29,32,33)/t11-,12-,15-,19-/m0/s1
InChIKeyYOOKSEJVGUTPAS-UPDUFCCMSA-N
XLogP-0.93
TPSA196.17 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.44
LogP ≤ 5-0.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of [(3aS,4S,9S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 2,5-bis(trifluoromethyl)benzoate?
The IUPAC name of [(3aS,4S,9S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 2,5-bis(trifluoromethyl)benzoate (CID 130335034) is [(3aS,4S,9S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 2,5-bis(trifluoromethyl)benzoate.
What is the SMILES notation for [(3aS,4S,9S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 2,5-bis(trifluoromethyl)benzoate?
The canonical SMILES for [(3aS,4S,9S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 2,5-bis(trifluoromethyl)benzoate is NC1=N[C@H]2[C@H](CN3C(=O)CCC3=O)N=C(N)N3C[C@H](OC(=O)c4cc(C(F)(F)F)ccc4C(F)(F)F)C(O)(O)[C@]23N1.
What is the InChIKey of [(3aS,4S,9S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 2,5-bis(trifluoromethyl)benzoate?
The InChIKey is YOOKSEJVGUTPAS-UPDUFCCMSA-N. The full InChI is InChI=1S/C22H21F6N7O6/c23-21(24,25)8-1-2-10(22(26,27)28)9(5-8)16(38)41-12-7-35-18(30)31-11(6-34-13(36)3-4-14(34)37)15-19(35,20(12,39)40)33-17(29)32-15/h1-2,5,11-12,15,39-40H,3-4,6-7H2,(H2,30,31)(H3,29,32,33)/t11-,12-,15-,19-/m0/s1.
What are the key properties of [(3aS,4S,9S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 2,5-bis(trifluoromethyl)benzoate?
[(3aS,4S,9S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 2,5-bis(trifluoromethyl)benzoate has a molecular weight of 593.44 g/mol, XLogP of -0.93, 4 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4S,9S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 2,5-bis(trifluoromethyl)benzoate is sourced from PubChem (CID 130335034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).