N-[1-(2H-tetrazol-5-yl)ethyl]-7H-purine-6-carboxamide

C9H9N9O — CID 167821511

IUPACN-[1-(2H-tetrazol-5-yl)ethyl]-7H-purine-6-carboxamide
SMILESCC(NC(=O)c1ncnc2nc[nH]c12)c1nn[nH]n1
InChIInChI=1S/C9H9N9O/c1-4(7-15-17-18-16-7)14-9(19)6-5-8(12-2-10-5)13-3-11-6/h2-4H,1H3,(H,14,19)(H,10,11,12,13)(H,15,16,17,18)
InChIKeyWQRCWOIYOONANJ-UHFFFAOYSA-N
MW259.23 g/mol
LogP-0.64
Rot. Bonds3

About N-[1-(2H-tetrazol-5-yl)ethyl]-7H-purine-6-carboxamide

N-[1-(2H-tetrazol-5-yl)ethyl]-7H-purine-6-carboxamide (PubChem CID 167821511) has the molecular formula C9H9N9O and a molecular weight of 259.23 g/mol. Its IUPAC name is N-[1-(2H-tetrazol-5-yl)ethyl]-7H-purine-6-carboxamide.

Molecular Properties

Compound NameN-[1-(2H-tetrazol-5-yl)ethyl]-7H-purine-6-carboxamide
PubChem CID167821511
Molecular FormulaC9H9N9O
Molecular Weight259.23 g/mol
Exact Mass259.09
IUPAC NameN-[1-(2H-tetrazol-5-yl)ethyl]-7H-purine-6-carboxamide
SMILESCC(NC(=O)c1ncnc2nc[nH]c12)c1nn[nH]n1
InChIInChI=1S/C9H9N9O/c1-4(7-15-17-18-16-7)14-9(19)6-5-8(12-2-10-5)13-3-11-6/h2-4H,1H3,(H,14,19)(H,10,11,12,13)(H,15,16,17,18)
InChIKeyWQRCWOIYOONANJ-UHFFFAOYSA-N
XLogP-0.64
TPSA138.02 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.23
LogP ≤ 5-0.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2H-tetrazol-5-yl)ethyl]-7H-purine-6-carboxamide?
The IUPAC name of N-[1-(2H-tetrazol-5-yl)ethyl]-7H-purine-6-carboxamide (CID 167821511) is N-[1-(2H-tetrazol-5-yl)ethyl]-7H-purine-6-carboxamide.
What is the SMILES notation for N-[1-(2H-tetrazol-5-yl)ethyl]-7H-purine-6-carboxamide?
The canonical SMILES for N-[1-(2H-tetrazol-5-yl)ethyl]-7H-purine-6-carboxamide is CC(NC(=O)c1ncnc2nc[nH]c12)c1nn[nH]n1.
What is the InChIKey of N-[1-(2H-tetrazol-5-yl)ethyl]-7H-purine-6-carboxamide?
The InChIKey is WQRCWOIYOONANJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N9O/c1-4(7-15-17-18-16-7)14-9(19)6-5-8(12-2-10-5)13-3-11-6/h2-4H,1H3,(H,14,19)(H,10,11,12,13)(H,15,16,17,18).
What are the key properties of N-[1-(2H-tetrazol-5-yl)ethyl]-7H-purine-6-carboxamide?
N-[1-(2H-tetrazol-5-yl)ethyl]-7H-purine-6-carboxamide has a molecular weight of 259.23 g/mol, XLogP of -0.64, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2H-tetrazol-5-yl)ethyl]-7H-purine-6-carboxamide is sourced from PubChem (CID 167821511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).