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

C19H24N8O6 — CID 130335162

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]-5-methylfuran-2-carboxamide
SMILESCc1ccc(C(=O)N[C@H]2CN3C(N)=N[C@@H](CN4C(=O)CCC4=O)[C@@H]4N=C(N)N[C@@]43C2(O)O)o1
InChIInChI=1S/C19H24N8O6/c1-8-2-3-10(33-8)15(30)23-11-7-27-17(21)22-9(6-26-12(28)4-5-13(26)29)14-18(27,19(11,31)32)25-16(20)24-14/h2-3,9,11,14,31-32H,4-7H2,1H3,(H2,21,22)(H,23,30)(H3,20,24,25)/t9-,11-,14-,18-/m0/s1
InChIKeyAVMXSFLFPITSLE-YUXFNQDVSA-N
MW460.45 g/mol
LogP-3.49
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]-5-methylfuran-2-carboxamide

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 (PubChem CID 130335162) has the molecular formula C19H24N8O6 and a molecular weight of 460.45 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]-5-methylfuran-2-carboxamide.

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]-5-methylfuran-2-carboxamide
PubChem CID130335162
Molecular FormulaC19H24N8O6
Molecular Weight460.45 g/mol
Exact Mass460.18
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]-5-methylfuran-2-carboxamide
SMILESCc1ccc(C(=O)N[C@H]2CN3C(N)=N[C@@H](CN4C(=O)CCC4=O)[C@@H]4N=C(N)N[C@@]43C2(O)O)o1
InChIInChI=1S/C19H24N8O6/c1-8-2-3-10(33-8)15(30)23-11-7-27-17(21)22-9(6-26-12(28)4-5-13(26)29)14-18(27,19(11,31)32)25-16(20)24-14/h2-3,9,11,14,31-32H,4-7H2,1H3,(H2,21,22)(H,23,30)(H3,20,24,25)/t9-,11-,14-,18-/m0/s1
InChIKeyAVMXSFLFPITSLE-YUXFNQDVSA-N
XLogP-3.49
TPSA212.11 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500460.45
LogP ≤ 5-3.49
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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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-[(4S,10aR)-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-ethylbenzamide
CID 130344221
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-[(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-[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)-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]-7,7-dimethyl-6,8-dihydro-5H-naphthalene-1-carboxamide
CID 164845819
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-[(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]-2,3-dihydroindole-1-carboxamide
CID 130335170
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]-2,3-dihydroindole-1-carboxamide
CID 159291130

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]-5-methylfuran-2-carboxamide?
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]-5-methylfuran-2-carboxamide (CID 130335162) 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]-5-methylfuran-2-carboxamide.
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]-5-methylfuran-2-carboxamide?
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]-5-methylfuran-2-carboxamide is Cc1ccc(C(=O)N[C@H]2CN3C(N)=N[C@@H](CN4C(=O)CCC4=O)[C@@H]4N=C(N)N[C@@]43C2(O)O)o1.
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]-5-methylfuran-2-carboxamide?
The InChIKey is AVMXSFLFPITSLE-YUXFNQDVSA-N. The full InChI is InChI=1S/C19H24N8O6/c1-8-2-3-10(33-8)15(30)23-11-7-27-17(21)22-9(6-26-12(28)4-5-13(26)29)14-18(27,19(11,31)32)25-16(20)24-14/h2-3,9,11,14,31-32H,4-7H2,1H3,(H2,21,22)(H,23,30)(H3,20,24,25)/t9-,11-,14-,18-/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]-5-methylfuran-2-carboxamide?
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 has a molecular weight of 460.45 g/mol, XLogP of -3.49, 4 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]-5-methylfuran-2-carboxamide is sourced from PubChem (CID 130335162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).