N-[(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]-4-(trifluoromethoxy)benzamide

C21H23F3N8O6 — CID 145288205

IUPACN-[(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]-4-(trifluoromethoxy)benzamide
SMILESNC1=N[C@H]2[C@H](CN3C(=O)CCC3=O)N=C(N)N3C[C@H](NC(=O)c4ccc(OC(F)(F)F)cc4)C(O)(O)[C@]23N1
InChIInChI=1S/C21H23F3N8O6/c22-21(23,24)38-10-3-1-9(2-4-10)16(35)28-12-8-32-18(26)27-11(7-31-13(33)5-6-14(31)34)15-19(32,20(12,36)37)30-17(25)29-15/h1-4,11-12,15,36-37H,5-8H2,(H2,26,27)(H,28,35)(H3,25,29,30)/t11-,12-,15-,19-/m0/s1
InChIKeyZSGMUTKXZBZVPK-UPDUFCCMSA-N
MW540.46 g/mol
LogP-2.49
Rot. Bonds5

About N-[(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]-4-(trifluoromethoxy)benzamide

N-[(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]-4-(trifluoromethoxy)benzamide (PubChem CID 145288205) has the molecular formula C21H23F3N8O6 and a molecular weight of 540.46 g/mol. Its IUPAC name is N-[(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]-4-(trifluoromethoxy)benzamide.

Molecular Properties

Compound NameN-[(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]-4-(trifluoromethoxy)benzamide
PubChem CID145288205
Molecular FormulaC21H23F3N8O6
Molecular Weight540.46 g/mol
Exact Mass540.17
IUPAC NameN-[(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]-4-(trifluoromethoxy)benzamide
SMILESNC1=N[C@H]2[C@H](CN3C(=O)CCC3=O)N=C(N)N3C[C@H](NC(=O)c4ccc(OC(F)(F)F)cc4)C(O)(O)[C@]23N1
InChIInChI=1S/C21H23F3N8O6/c22-21(23,24)38-10-3-1-9(2-4-10)16(35)28-12-8-32-18(26)27-11(7-31-13(33)5-6-14(31)34)15-19(32,20(12,36)37)30-17(25)29-15/h1-4,11-12,15,36-37H,5-8H2,(H2,26,27)(H,28,35)(H3,25,29,30)/t11-,12-,15-,19-/m0/s1
InChIKeyZSGMUTKXZBZVPK-UPDUFCCMSA-N
XLogP-2.49
TPSA208.20 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500540.46
LogP ≤ 5-2.49
H-Bond Donors ≤ 56
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'}

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Frequently Asked Questions

What is the IUPAC name of N-[(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]-4-(trifluoromethoxy)benzamide?
The IUPAC name of N-[(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]-4-(trifluoromethoxy)benzamide (CID 145288205) is N-[(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]-4-(trifluoromethoxy)benzamide.
What is the SMILES notation for N-[(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]-4-(trifluoromethoxy)benzamide?
The canonical SMILES for N-[(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]-4-(trifluoromethoxy)benzamide is NC1=N[C@H]2[C@H](CN3C(=O)CCC3=O)N=C(N)N3C[C@H](NC(=O)c4ccc(OC(F)(F)F)cc4)C(O)(O)[C@]23N1.
What is the InChIKey of N-[(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]-4-(trifluoromethoxy)benzamide?
The InChIKey is ZSGMUTKXZBZVPK-UPDUFCCMSA-N. The full InChI is InChI=1S/C21H23F3N8O6/c22-21(23,24)38-10-3-1-9(2-4-10)16(35)28-12-8-32-18(26)27-11(7-31-13(33)5-6-14(31)34)15-19(32,20(12,36)37)30-17(25)29-15/h1-4,11-12,15,36-37H,5-8H2,(H2,26,27)(H,28,35)(H3,25,29,30)/t11-,12-,15-,19-/m0/s1.
What are the key properties of N-[(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]-4-(trifluoromethoxy)benzamide?
N-[(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]-4-(trifluoromethoxy)benzamide has a molecular weight of 540.46 g/mol, XLogP of -2.49, 5 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(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]-4-(trifluoromethoxy)benzamide is sourced from PubChem (CID 145288205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).