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

C24H28N8O6 — CID 164845950

IUPACN-[(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
SMILESNC1=N[C@H]2[C@H](CN3C(=O)CCC3=O)N=C(N)N3CC(NC(=O)c4cccc5c4OCC54CC4)C(O)(O)[C@]23N1
InChIInChI=1S/C24H28N8O6/c25-20-29-18-13(8-31-15(33)4-5-16(31)34)27-21(26)32-9-14(24(36,37)23(18,32)30-20)28-19(35)11-2-1-3-12-17(11)38-10-22(12)6-7-22/h1-3,13-14,18,36-37H,4-10H2,(H2,26,27)(H,28,35)(H3,25,29,30)/t13-,14?,18-,23-/m0/s1
InChIKeyDAWWUSZAUYEKTF-VFUPORSQSA-N
MW524.54 g/mol
LogP-2.97
Rot. Bonds4

About 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

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 (PubChem CID 164845950) has the molecular formula C24H28N8O6 and a molecular weight of 524.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID164845950
Molecular FormulaC24H28N8O6
Molecular Weight524.54 g/mol
Exact Mass524.21
IUPAC NameN-[(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
SMILESNC1=N[C@H]2[C@H](CN3C(=O)CCC3=O)N=C(N)N3CC(NC(=O)c4cccc5c4OCC54CC4)C(O)(O)[C@]23N1
InChIInChI=1S/C24H28N8O6/c25-20-29-18-13(8-31-15(33)4-5-16(31)34)27-21(26)32-9-14(24(36,37)23(18,32)30-20)28-19(35)11-2-1-3-12-17(11)38-10-22(12)6-7-22/h1-3,13-14,18,36-37H,4-10H2,(H2,26,27)(H,28,35)(H3,25,29,30)/t13-,14?,18-,23-/m0/s1
InChIKeyDAWWUSZAUYEKTF-VFUPORSQSA-N
XLogP-2.97
TPSA208.20 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500524.54
LogP ≤ 5-2.97
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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Related Compounds

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]-2-ethyl-3-methylbenzamide
CID 146530684
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-[(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-[(3aS,4S,9S,10aS)-2,6-diamino-4-[(2,5-dioxoimidazolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide
CID 146531271
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,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]-7,7-dimethyl-6,8-dihydro-5H-naphthalene-1-carboxamide
CID 164845819
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,9S,10aS)-2,6-diamino-4-[(2,5-dioxo-3-propan-2-ylimidazolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide
CID 146530622
2-[3-[[(3aS,4S,10aS)-2,6-diamino-9-[(4,4-dimethyl-2,3-dihydrochromene-8-carbonyl)amino]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl]-2,4-dioxoimidazolidin-1-yl]acetic acid
CID 164845852
N-[(3aS,4S)-2,6-diamino-4-[(2,5-dioxo-3-propylimidazolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide
CID 153469486
N-[(4S,9S)-2,6-diamino-4-[(2,5-dioxo-3-propylimidazolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide
CID 146530608

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is NC1=N[C@H]2[C@H](CN3C(=O)CCC3=O)N=C(N)N3CC(NC(=O)c4cccc5c4OCC54CC4)C(O)(O)[C@]23N1.
What is the InChIKey of 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?
The InChIKey is DAWWUSZAUYEKTF-VFUPORSQSA-N. The full InChI is InChI=1S/C24H28N8O6/c25-20-29-18-13(8-31-15(33)4-5-16(31)34)27-21(26)32-9-14(24(36,37)23(18,32)30-20)28-19(35)11-2-1-3-12-17(11)38-10-22(12)6-7-22/h1-3,13-14,18,36-37H,4-10H2,(H2,26,27)(H,28,35)(H3,25,29,30)/t13-,14?,18-,23-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 524.54 g/mol, XLogP of -2.97, 4 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 164845950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).