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]-2,5-difluorobenzamide

C20H22F2N8O5 — CID 130335075

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]-2,5-difluorobenzamide
SMILESNC1=N[C@H]2[C@H](CN3C(=O)CCC3=O)N=C(N)N3C[C@H](NC(=O)c4cc(F)ccc4F)C(O)(O)[C@]23N1
InChIInChI=1S/C20H22F2N8O5/c21-8-1-2-10(22)9(5-8)16(33)26-12-7-30-18(24)25-11(6-29-13(31)3-4-14(29)32)15-19(30,20(12,34)35)28-17(23)27-15/h1-2,5,11-12,15,34-35H,3-4,6-7H2,(H2,24,25)(H,26,33)(H3,23,27,28)/t11-,12-,15-,19-/m0/s1
InChIKeyWCIXBIADERRDMY-UPDUFCCMSA-N
MW492.44 g/mol
LogP-3.11
Rot. Bonds4

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]-2,5-difluorobenzamide

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]-2,5-difluorobenzamide (PubChem CID 130335075) has the molecular formula C20H22F2N8O5 and a molecular weight of 492.44 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]-2,5-difluorobenzamide.

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]-2,5-difluorobenzamide
PubChem CID130335075
Molecular FormulaC20H22F2N8O5
Molecular Weight492.44 g/mol
Exact Mass492.17
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]-2,5-difluorobenzamide
SMILESNC1=N[C@H]2[C@H](CN3C(=O)CCC3=O)N=C(N)N3C[C@H](NC(=O)c4cc(F)ccc4F)C(O)(O)[C@]23N1
InChIInChI=1S/C20H22F2N8O5/c21-8-1-2-10(22)9(5-8)16(33)26-12-7-30-18(24)25-11(6-29-13(31)3-4-14(29)32)15-19(30,20(12,34)35)28-17(23)27-15/h1-2,5,11-12,15,34-35H,3-4,6-7H2,(H2,24,25)(H,26,33)(H3,23,27,28)/t11-,12-,15-,19-/m0/s1
InChIKeyWCIXBIADERRDMY-UPDUFCCMSA-N
XLogP-3.11
TPSA198.97 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500492.44
LogP ≤ 5-3.11
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

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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Related Compounds

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]acetamide
CID 130335139
N-[(3aS,4S,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-ethyl-3-methylbenzamide
CID 164845893
N-[(4S,9S)-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]-5,6,7,8-tetrahydronaphthalene-1-carboxamide
CID 166717346
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]-5-methylfuran-2-carboxamide
CID 130335162
N-[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 130344309
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]-9H-fluorene-1-carboxamide
CID 130335147
N-[(4S,9S)-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]-9H-fluorene-1-carboxamide
CID 130343783
N-[(3aS,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]-2,2-dimethyl-1,3-benzodioxole-4-carboxamide
CID 153469505
N-[(9S)-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]-1-(trifluoromethyl)cyclopropane-1-carboxamide
CID 166717464
N-[(3aS,4S,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]spiro[2H-1-benzofuran-3,1'-cyclopropane]-7-carboxamide
CID 164845950
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-[3-(trifluoromethyl)phenyl]propanamide
CID 130344138
N-[(3aS,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]-2,3-dihydroindole-1-carboxamide
CID 130335008

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]-2,5-difluorobenzamide?
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]-2,5-difluorobenzamide (CID 130335075) 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]-2,5-difluorobenzamide.
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]-2,5-difluorobenzamide?
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]-2,5-difluorobenzamide is NC1=N[C@H]2[C@H](CN3C(=O)CCC3=O)N=C(N)N3C[C@H](NC(=O)c4cc(F)ccc4F)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]-2,5-difluorobenzamide?
The InChIKey is WCIXBIADERRDMY-UPDUFCCMSA-N. The full InChI is InChI=1S/C20H22F2N8O5/c21-8-1-2-10(22)9(5-8)16(33)26-12-7-30-18(24)25-11(6-29-13(31)3-4-14(29)32)15-19(30,20(12,34)35)28-17(23)27-15/h1-2,5,11-12,15,34-35H,3-4,6-7H2,(H2,24,25)(H,26,33)(H3,23,27,28)/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]-2,5-difluorobenzamide?
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]-2,5-difluorobenzamide has a molecular weight of 492.44 g/mol, XLogP of -3.11, 4 rotatable bonds, 6 hydrogen bond donors, and 11 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]-2,5-difluorobenzamide is sourced from PubChem (CID 130335075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).