9-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]purin-6-amine

C8H9N9 — CID 177370737

IUPAC9-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]purin-6-amine
SMILESNc1n[nH]c(Cn2cnc3c(N)ncnc32)n1
InChIInChI=1S/C8H9N9/c9-6-5-7(12-2-11-6)17(3-13-5)1-4-14-8(10)16-15-4/h2-3H,1H2,(H2,9,11,12)(H3,10,14,15,16)
InChIKeySXKLJBAWCHHPQN-UHFFFAOYSA-N
MW231.22 g/mol
LogP-0.84
Rot. Bonds2

About 9-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]purin-6-amine

9-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]purin-6-amine (PubChem CID 177370737) has the molecular formula C8H9N9 and a molecular weight of 231.22 g/mol. Its IUPAC name is 9-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]purin-6-amine.

Molecular Properties

Compound Name9-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]purin-6-amine
PubChem CID177370737
Molecular FormulaC8H9N9
Molecular Weight231.22 g/mol
Exact Mass231.10
IUPAC Name9-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]purin-6-amine
SMILESNc1n[nH]c(Cn2cnc3c(N)ncnc32)n1
InChIInChI=1S/C8H9N9/c9-6-5-7(12-2-11-6)17(3-13-5)1-4-14-8(10)16-15-4/h2-3H,1H2,(H2,9,11,12)(H3,10,14,15,16)
InChIKeySXKLJBAWCHHPQN-UHFFFAOYSA-N
XLogP-0.84
TPSA137.21 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.22
LogP ≤ 5-0.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

9-[(4-methylphenyl)methyl]purin-6-amine
CID 30470362
2-(6-aminopurin-9-yl)ethylazanium
CID 5248631
5-[(6-aminopurin-9-yl)methyl]thiophene-2-carboxylic acid
CID 63377975
9-[(6-chloro-2-pyridinyl)methyl]purin-6-amine
CID 79241002
(6-aminopurin-9-yl)methyl-trifluoroboranuide
CID 63703097
9-[(6-chloropyridazin-3-yl)methyl]purin-6-amine
CID 104513941
9-[(2-chloro-4-pyridinyl)methyl]purin-6-amine
CID 62469538
1-(6-aminopurin-9-yl)propan-2-one
CID 14258026
9-(4-aminobut-2-enyl)purin-6-amine
CID 73233001
2-[(6-aminopurin-9-yl)methyl]propane-1,2,3-triol
CID 14283773
9-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)purin-6-amine
CID 115334201
9-[2-(azetidin-3-yl)ethyl]purin-6-amine
CID 107391226

Frequently Asked Questions

What is the IUPAC name of 9-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]purin-6-amine?
The IUPAC name of 9-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]purin-6-amine (CID 177370737) is 9-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]purin-6-amine.
What is the SMILES notation for 9-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]purin-6-amine?
The canonical SMILES for 9-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]purin-6-amine is Nc1n[nH]c(Cn2cnc3c(N)ncnc32)n1.
What is the InChIKey of 9-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]purin-6-amine?
The InChIKey is SXKLJBAWCHHPQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N9/c9-6-5-7(12-2-11-6)17(3-13-5)1-4-14-8(10)16-15-4/h2-3H,1H2,(H2,9,11,12)(H3,10,14,15,16).
What are the key properties of 9-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]purin-6-amine?
9-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]purin-6-amine has a molecular weight of 231.22 g/mol, XLogP of -0.84, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]purin-6-amine is sourced from PubChem (CID 177370737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).