8-(2-aminopurin-9-yl)-1,3,7-trimethylpurine-2,6-dione

C13H13N9O2 — CID 57214631

IUPAC8-(2-aminopurin-9-yl)-1,3,7-trimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(-n3cnc4cnc(N)nc43)n2C)n(C)c1=O
InChIInChI=1S/C13H13N9O2/c1-19-7-9(20(2)13(24)21(3)10(7)23)18-12(19)22-5-16-6-4-15-11(14)17-8(6)22/h4-5H,1-3H3,(H2,14,15,17)
InChIKeyNWVHPZZRBHAVDK-UHFFFAOYSA-N
MW327.31 g/mol
LogP-1.32
Rot. Bonds1

About 8-(2-aminopurin-9-yl)-1,3,7-trimethylpurine-2,6-dione

8-(2-aminopurin-9-yl)-1,3,7-trimethylpurine-2,6-dione (PubChem CID 57214631) has the molecular formula C13H13N9O2 and a molecular weight of 327.31 g/mol. Its IUPAC name is 8-(2-aminopurin-9-yl)-1,3,7-trimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-(2-aminopurin-9-yl)-1,3,7-trimethylpurine-2,6-dione
PubChem CID57214631
Molecular FormulaC13H13N9O2
Molecular Weight327.31 g/mol
Exact Mass327.12
IUPAC Name8-(2-aminopurin-9-yl)-1,3,7-trimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(-n3cnc4cnc(N)nc43)n2C)n(C)c1=O
InChIInChI=1S/C13H13N9O2/c1-19-7-9(20(2)13(24)21(3)10(7)23)18-12(19)22-5-16-6-4-15-11(14)17-8(6)22/h4-5H,1-3H3,(H2,14,15,17)
InChIKeyNWVHPZZRBHAVDK-UHFFFAOYSA-N
XLogP-1.32
TPSA131.44 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.31
LogP ≤ 5-1.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 8-(2-aminopurin-9-yl)-1,3,7-trimethylpurine-2,6-dione?
The IUPAC name of 8-(2-aminopurin-9-yl)-1,3,7-trimethylpurine-2,6-dione (CID 57214631) is 8-(2-aminopurin-9-yl)-1,3,7-trimethylpurine-2,6-dione.
What is the SMILES notation for 8-(2-aminopurin-9-yl)-1,3,7-trimethylpurine-2,6-dione?
The canonical SMILES for 8-(2-aminopurin-9-yl)-1,3,7-trimethylpurine-2,6-dione is Cn1c(=O)c2c(nc(-n3cnc4cnc(N)nc43)n2C)n(C)c1=O.
What is the InChIKey of 8-(2-aminopurin-9-yl)-1,3,7-trimethylpurine-2,6-dione?
The InChIKey is NWVHPZZRBHAVDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N9O2/c1-19-7-9(20(2)13(24)21(3)10(7)23)18-12(19)22-5-16-6-4-15-11(14)17-8(6)22/h4-5H,1-3H3,(H2,14,15,17).
What are the key properties of 8-(2-aminopurin-9-yl)-1,3,7-trimethylpurine-2,6-dione?
8-(2-aminopurin-9-yl)-1,3,7-trimethylpurine-2,6-dione has a molecular weight of 327.31 g/mol, XLogP of -1.32, 1 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-aminopurin-9-yl)-1,3,7-trimethylpurine-2,6-dione is sourced from PubChem (CID 57214631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).