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]-2,2-difluoro-1,3-benzodioxole-4-carboxamide

C21H22F2N8O7 — CID 130334989

IUPACN-[(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]-2,2-difluoro-1,3-benzodioxole-4-carboxamide
SMILESNC1=N[C@H]2C(CN3C(=O)CCC3=O)N=C(N)N3CC(NC(=O)c4cccc5c4OC(F)(F)O5)C(O)(O)[C@]23N1
InChIInChI=1S/C21H22F2N8O7/c22-21(23)37-10-3-1-2-8(14(10)38-21)16(34)27-11-7-31-18(25)26-9(6-30-12(32)4-5-13(30)33)15-19(31,20(11,35)36)29-17(24)28-15/h1-3,9,11,15,35-36H,4-7H2,(H2,25,26)(H,27,34)(H3,24,28,29)/t9?,11?,15-,19-/m0/s1
InChIKeyDJKSTSBGURAXKL-INIUKSJWSA-N
MW536.45 g/mol
LogP-3.07
Rot. Bonds4

About 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]-2,2-difluoro-1,3-benzodioxole-4-carboxamide

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]-2,2-difluoro-1,3-benzodioxole-4-carboxamide (PubChem CID 130334989) has the molecular formula C21H22F2N8O7 and a molecular weight of 536.45 g/mol. Its IUPAC name is 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]-2,2-difluoro-1,3-benzodioxole-4-carboxamide.

Molecular Properties

Compound NameN-[(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]-2,2-difluoro-1,3-benzodioxole-4-carboxamide
PubChem CID130334989
Molecular FormulaC21H22F2N8O7
Molecular Weight536.45 g/mol
Exact Mass536.16
IUPAC NameN-[(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]-2,2-difluoro-1,3-benzodioxole-4-carboxamide
SMILESNC1=N[C@H]2C(CN3C(=O)CCC3=O)N=C(N)N3CC(NC(=O)c4cccc5c4OC(F)(F)O5)C(O)(O)[C@]23N1
InChIInChI=1S/C21H22F2N8O7/c22-21(23)37-10-3-1-2-8(14(10)38-21)16(34)27-11-7-31-18(25)26-9(6-30-12(32)4-5-13(30)33)15-19(31,20(11,35)36)29-17(24)28-15/h1-3,9,11,15,35-36H,4-7H2,(H2,25,26)(H,27,34)(H3,24,28,29)/t9?,11?,15-,19-/m0/s1
InChIKeyDJKSTSBGURAXKL-INIUKSJWSA-N
XLogP-3.07
TPSA217.43 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500536.45
LogP ≤ 5-3.07
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

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,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]-2,2-difluoro-1,3-benzodioxole-4-carboxamide?
The IUPAC name of 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]-2,2-difluoro-1,3-benzodioxole-4-carboxamide (CID 130334989) is 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]-2,2-difluoro-1,3-benzodioxole-4-carboxamide.
What is the SMILES notation for 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]-2,2-difluoro-1,3-benzodioxole-4-carboxamide?
The canonical SMILES for 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]-2,2-difluoro-1,3-benzodioxole-4-carboxamide is NC1=N[C@H]2C(CN3C(=O)CCC3=O)N=C(N)N3CC(NC(=O)c4cccc5c4OC(F)(F)O5)C(O)(O)[C@]23N1.
What is the InChIKey of 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]-2,2-difluoro-1,3-benzodioxole-4-carboxamide?
The InChIKey is DJKSTSBGURAXKL-INIUKSJWSA-N. The full InChI is InChI=1S/C21H22F2N8O7/c22-21(23)37-10-3-1-2-8(14(10)38-21)16(34)27-11-7-31-18(25)26-9(6-30-12(32)4-5-13(30)33)15-19(31,20(11,35)36)29-17(24)28-15/h1-3,9,11,15,35-36H,4-7H2,(H2,25,26)(H,27,34)(H3,24,28,29)/t9?,11?,15-,19-/m0/s1.
What are the key properties of 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]-2,2-difluoro-1,3-benzodioxole-4-carboxamide?
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]-2,2-difluoro-1,3-benzodioxole-4-carboxamide has a molecular weight of 536.45 g/mol, XLogP of -3.07, 4 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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]-2,2-difluoro-1,3-benzodioxole-4-carboxamide is sourced from PubChem (CID 130334989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).