N-[(4S)-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]-3-(2,2,2-trifluoroethoxy)benzamide

C22H25F3N8O6 — CID 130344315

IUPACN-[(4S)-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]-3-(2,2,2-trifluoroethoxy)benzamide
SMILESNC1=NC2[C@H](CN3C(=O)CCC3=O)N=C(N)N3CC(NC(=O)c4cccc(OCC(F)(F)F)c4)C(O)(O)C23N1
InChIInChI=1S/C22H25F3N8O6/c23-20(24,25)9-39-11-3-1-2-10(6-11)17(36)29-13-8-33-19(27)28-12(7-32-14(34)4-5-15(32)35)16-21(33,22(13,37)38)31-18(26)30-16/h1-3,6,12-13,16,37-38H,4-5,7-9H2,(H2,27,28)(H,29,36)(H3,26,30,31)/t12-,13?,16?,21?/m0/s1
InChIKeyWUJXMLXFIIYLQC-PXOPLXEFSA-N
MW554.49 g/mol
LogP-2.45
Rot. Bonds6

About N-[(4S)-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]-3-(2,2,2-trifluoroethoxy)benzamide

N-[(4S)-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]-3-(2,2,2-trifluoroethoxy)benzamide (PubChem CID 130344315) has the molecular formula C22H25F3N8O6 and a molecular weight of 554.49 g/mol. Its IUPAC name is N-[(4S)-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]-3-(2,2,2-trifluoroethoxy)benzamide.

Molecular Properties

Compound NameN-[(4S)-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]-3-(2,2,2-trifluoroethoxy)benzamide
PubChem CID130344315
Molecular FormulaC22H25F3N8O6
Molecular Weight554.49 g/mol
Exact Mass554.18
IUPAC NameN-[(4S)-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]-3-(2,2,2-trifluoroethoxy)benzamide
SMILESNC1=NC2[C@H](CN3C(=O)CCC3=O)N=C(N)N3CC(NC(=O)c4cccc(OCC(F)(F)F)c4)C(O)(O)C23N1
InChIInChI=1S/C22H25F3N8O6/c23-20(24,25)9-39-11-3-1-2-10(6-11)17(36)29-13-8-33-19(27)28-12(7-32-14(34)4-5-15(32)35)16-21(33,22(13,37)38)31-18(26)30-16/h1-3,6,12-13,16,37-38H,4-5,7-9H2,(H2,27,28)(H,29,36)(H3,26,30,31)/t12-,13?,16?,21?/m0/s1
InChIKeyWUJXMLXFIIYLQC-PXOPLXEFSA-N
XLogP-2.45
TPSA208.20 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500554.49
LogP ≤ 5-2.45
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-[(4S)-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]-3-(2,2,2-trifluoroethoxy)benzamide?
The IUPAC name of N-[(4S)-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]-3-(2,2,2-trifluoroethoxy)benzamide (CID 130344315) is N-[(4S)-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]-3-(2,2,2-trifluoroethoxy)benzamide.
What is the SMILES notation for N-[(4S)-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]-3-(2,2,2-trifluoroethoxy)benzamide?
The canonical SMILES for N-[(4S)-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]-3-(2,2,2-trifluoroethoxy)benzamide is NC1=NC2[C@H](CN3C(=O)CCC3=O)N=C(N)N3CC(NC(=O)c4cccc(OCC(F)(F)F)c4)C(O)(O)C23N1.
What is the InChIKey of N-[(4S)-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]-3-(2,2,2-trifluoroethoxy)benzamide?
The InChIKey is WUJXMLXFIIYLQC-PXOPLXEFSA-N. The full InChI is InChI=1S/C22H25F3N8O6/c23-20(24,25)9-39-11-3-1-2-10(6-11)17(36)29-13-8-33-19(27)28-12(7-32-14(34)4-5-15(32)35)16-21(33,22(13,37)38)31-18(26)30-16/h1-3,6,12-13,16,37-38H,4-5,7-9H2,(H2,27,28)(H,29,36)(H3,26,30,31)/t12-,13?,16?,21?/m0/s1.
What are the key properties of N-[(4S)-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]-3-(2,2,2-trifluoroethoxy)benzamide?
N-[(4S)-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]-3-(2,2,2-trifluoroethoxy)benzamide has a molecular weight of 554.49 g/mol, XLogP of -2.45, 6 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-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]-3-(2,2,2-trifluoroethoxy)benzamide is sourced from PubChem (CID 130344315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).