9-[3-[4-[(6-aminopurin-9-yl)methyl]triazol-1-yl]propyl]purin-6-amine

C16H17N13 — CID 122192662

IUPAC9-[3-[4-[(6-aminopurin-9-yl)methyl]triazol-1-yl]propyl]purin-6-amine
SMILESNc1ncnc2c1ncn2CCCn1cc(Cn2cnc3c(N)ncnc32)nn1
InChIInChI=1S/C16H17N13/c17-13-11-15(21-6-19-13)27(8-23-11)2-1-3-29-5-10(25-26-29)4-28-9-24-12-14(18)20-7-22-16(12)28/h5-9H,1-4H2,(H2,17,19,21)(H2,18,20,22)
InChIKeyRAVCNTGFZYPZRS-UHFFFAOYSA-N
MW391.40 g/mol
LogP-0.14
Rot. Bonds6

About 9-[3-[4-[(6-aminopurin-9-yl)methyl]triazol-1-yl]propyl]purin-6-amine

9-[3-[4-[(6-aminopurin-9-yl)methyl]triazol-1-yl]propyl]purin-6-amine (PubChem CID 122192662) has the molecular formula C16H17N13 and a molecular weight of 391.40 g/mol. Its IUPAC name is 9-[3-[4-[(6-aminopurin-9-yl)methyl]triazol-1-yl]propyl]purin-6-amine.

Molecular Properties

Compound Name9-[3-[4-[(6-aminopurin-9-yl)methyl]triazol-1-yl]propyl]purin-6-amine
PubChem CID122192662
Molecular FormulaC16H17N13
Molecular Weight391.40 g/mol
Exact Mass391.17
IUPAC Name9-[3-[4-[(6-aminopurin-9-yl)methyl]triazol-1-yl]propyl]purin-6-amine
SMILESNc1ncnc2c1ncn2CCCn1cc(Cn2cnc3c(N)ncnc32)nn1
InChIInChI=1S/C16H17N13/c17-13-11-15(21-6-19-13)27(8-23-11)2-1-3-29-5-10(25-26-29)4-28-9-24-12-14(18)20-7-22-16(12)28/h5-9H,1-4H2,(H2,17,19,21)(H2,18,20,22)
InChIKeyRAVCNTGFZYPZRS-UHFFFAOYSA-N
XLogP-0.14
TPSA169.95 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.40
LogP ≤ 5-0.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

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Frequently Asked Questions

What is the IUPAC name of 9-[3-[4-[(6-aminopurin-9-yl)methyl]triazol-1-yl]propyl]purin-6-amine?
The IUPAC name of 9-[3-[4-[(6-aminopurin-9-yl)methyl]triazol-1-yl]propyl]purin-6-amine (CID 122192662) is 9-[3-[4-[(6-aminopurin-9-yl)methyl]triazol-1-yl]propyl]purin-6-amine.
What is the SMILES notation for 9-[3-[4-[(6-aminopurin-9-yl)methyl]triazol-1-yl]propyl]purin-6-amine?
The canonical SMILES for 9-[3-[4-[(6-aminopurin-9-yl)methyl]triazol-1-yl]propyl]purin-6-amine is Nc1ncnc2c1ncn2CCCn1cc(Cn2cnc3c(N)ncnc32)nn1.
What is the InChIKey of 9-[3-[4-[(6-aminopurin-9-yl)methyl]triazol-1-yl]propyl]purin-6-amine?
The InChIKey is RAVCNTGFZYPZRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N13/c17-13-11-15(21-6-19-13)27(8-23-11)2-1-3-29-5-10(25-26-29)4-28-9-24-12-14(18)20-7-22-16(12)28/h5-9H,1-4H2,(H2,17,19,21)(H2,18,20,22).
What are the key properties of 9-[3-[4-[(6-aminopurin-9-yl)methyl]triazol-1-yl]propyl]purin-6-amine?
9-[3-[4-[(6-aminopurin-9-yl)methyl]triazol-1-yl]propyl]purin-6-amine has a molecular weight of 391.40 g/mol, XLogP of -0.14, 6 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-[4-[(6-aminopurin-9-yl)methyl]triazol-1-yl]propyl]purin-6-amine is sourced from PubChem (CID 122192662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).