dimethyl 2-[2-amino-6-[[4-(azidomethyl)phenyl]methoxy]-7H-purin-1-ium-8-yl]propanedioate

C18H19N8O5+ — CID 123359716

IUPACdimethyl 2-[2-amino-6-[[4-(azidomethyl)phenyl]methoxy]-7H-purin-1-ium-8-yl]propanedioate
SMILESCOC(=O)C(C(=O)OC)c1nc2nc(N)[nH+]c(OCc3ccc(CN=[N+]=[N-])cc3)c2[nH]1
InChIInChI=1S/C18H18N8O5/c1-29-16(27)11(17(28)30-2)13-22-12-14(23-13)24-18(19)25-15(12)31-8-10-5-3-9(4-6-10)7-21-26-20/h3-6,11H,7-8H2,1-2H3,(H3,19,22,23,24,25)/p+1
InChIKeyVMXKXUJKWYYMCC-UHFFFAOYSA-O
MW427.40 g/mol
LogP1.17
Rot. Bonds8

About dimethyl 2-[2-amino-6-[[4-(azidomethyl)phenyl]methoxy]-7H-purin-1-ium-8-yl]propanedioate

dimethyl 2-[2-amino-6-[[4-(azidomethyl)phenyl]methoxy]-7H-purin-1-ium-8-yl]propanedioate (PubChem CID 123359716) has the molecular formula C18H19N8O5+ and a molecular weight of 427.40 g/mol. Its IUPAC name is dimethyl 2-[2-amino-6-[[4-(azidomethyl)phenyl]methoxy]-7H-purin-1-ium-8-yl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[2-amino-6-[[4-(azidomethyl)phenyl]methoxy]-7H-purin-1-ium-8-yl]propanedioate
PubChem CID123359716
Molecular FormulaC18H19N8O5+
Molecular Weight427.40 g/mol
Exact Mass427.15
IUPAC Namedimethyl 2-[2-amino-6-[[4-(azidomethyl)phenyl]methoxy]-7H-purin-1-ium-8-yl]propanedioate
SMILESCOC(=O)C(C(=O)OC)c1nc2nc(N)[nH+]c(OCc3ccc(CN=[N+]=[N-])cc3)c2[nH]1
InChIInChI=1S/C18H18N8O5/c1-29-16(27)11(17(28)30-2)13-22-12-14(23-13)24-18(19)25-15(12)31-8-10-5-3-9(4-6-10)7-21-26-20/h3-6,11H,7-8H2,1-2H3,(H3,19,22,23,24,25)/p+1
InChIKeyVMXKXUJKWYYMCC-UHFFFAOYSA-O
XLogP1.17
TPSA192.32 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.40
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[2-amino-6-[[4-(azidomethyl)phenyl]methoxy]-7H-purin-1-ium-8-yl]propanedioate?
The IUPAC name of dimethyl 2-[2-amino-6-[[4-(azidomethyl)phenyl]methoxy]-7H-purin-1-ium-8-yl]propanedioate (CID 123359716) is dimethyl 2-[2-amino-6-[[4-(azidomethyl)phenyl]methoxy]-7H-purin-1-ium-8-yl]propanedioate.
What is the SMILES notation for dimethyl 2-[2-amino-6-[[4-(azidomethyl)phenyl]methoxy]-7H-purin-1-ium-8-yl]propanedioate?
The canonical SMILES for dimethyl 2-[2-amino-6-[[4-(azidomethyl)phenyl]methoxy]-7H-purin-1-ium-8-yl]propanedioate is COC(=O)C(C(=O)OC)c1nc2nc(N)[nH+]c(OCc3ccc(CN=[N+]=[N-])cc3)c2[nH]1.
What is the InChIKey of dimethyl 2-[2-amino-6-[[4-(azidomethyl)phenyl]methoxy]-7H-purin-1-ium-8-yl]propanedioate?
The InChIKey is VMXKXUJKWYYMCC-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H18N8O5/c1-29-16(27)11(17(28)30-2)13-22-12-14(23-13)24-18(19)25-15(12)31-8-10-5-3-9(4-6-10)7-21-26-20/h3-6,11H,7-8H2,1-2H3,(H3,19,22,23,24,25)/p+1.
What are the key properties of dimethyl 2-[2-amino-6-[[4-(azidomethyl)phenyl]methoxy]-7H-purin-1-ium-8-yl]propanedioate?
dimethyl 2-[2-amino-6-[[4-(azidomethyl)phenyl]methoxy]-7H-purin-1-ium-8-yl]propanedioate has a molecular weight of 427.40 g/mol, XLogP of 1.17, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[2-amino-6-[[4-(azidomethyl)phenyl]methoxy]-7H-purin-1-ium-8-yl]propanedioate is sourced from PubChem (CID 123359716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).