1,3,12-trimethyl-11H-purino[8,7-c][2,4]benzodiazepine-2,4,6-trione

C16H15N5O3 — CID 10616021

IUPAC1,3,12-trimethyl-11H-purino[8,7-c][2,4]benzodiazepine-2,4,6-trione
SMILESCN1Cc2ccccc2C(=O)n2c1nc1c2c(=O)n(C)c(=O)n1C
InChIInChI=1S/C16H15N5O3/c1-18-8-9-6-4-5-7-10(9)13(22)21-11-12(17-15(18)21)19(2)16(24)20(3)14(11)23/h4-7H,8H2,1-3H3
InChIKeyCRIYIDOUAYTIQY-UHFFFAOYSA-N
MW325.33 g/mol
LogP0.07
Rot. Bonds

About 1,3,12-trimethyl-11H-purino[8,7-c][2,4]benzodiazepine-2,4,6-trione

1,3,12-trimethyl-11H-purino[8,7-c][2,4]benzodiazepine-2,4,6-trione (PubChem CID 10616021) has the molecular formula C16H15N5O3 and a molecular weight of 325.33 g/mol. Its IUPAC name is 1,3,12-trimethyl-11H-purino[8,7-c][2,4]benzodiazepine-2,4,6-trione.

Molecular Properties

Compound Name1,3,12-trimethyl-11H-purino[8,7-c][2,4]benzodiazepine-2,4,6-trione
PubChem CID10616021
Molecular FormulaC16H15N5O3
Molecular Weight325.33 g/mol
Exact Mass325.12
IUPAC Name1,3,12-trimethyl-11H-purino[8,7-c][2,4]benzodiazepine-2,4,6-trione
SMILESCN1Cc2ccccc2C(=O)n2c1nc1c2c(=O)n(C)c(=O)n1C
InChIInChI=1S/C16H15N5O3/c1-18-8-9-6-4-5-7-10(9)13(22)21-11-12(17-15(18)21)19(2)16(24)20(3)14(11)23/h4-7H,8H2,1-3H3
InChIKeyCRIYIDOUAYTIQY-UHFFFAOYSA-N
XLogP0.07
TPSA82.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.33
LogP ≤ 50.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1,3,12-trimethyl-11H-purino[8,7-c][2,4]benzodiazepine-2,4,6-trione?
The IUPAC name of 1,3,12-trimethyl-11H-purino[8,7-c][2,4]benzodiazepine-2,4,6-trione (CID 10616021) is 1,3,12-trimethyl-11H-purino[8,7-c][2,4]benzodiazepine-2,4,6-trione.
What is the SMILES notation for 1,3,12-trimethyl-11H-purino[8,7-c][2,4]benzodiazepine-2,4,6-trione?
The canonical SMILES for 1,3,12-trimethyl-11H-purino[8,7-c][2,4]benzodiazepine-2,4,6-trione is CN1Cc2ccccc2C(=O)n2c1nc1c2c(=O)n(C)c(=O)n1C.
What is the InChIKey of 1,3,12-trimethyl-11H-purino[8,7-c][2,4]benzodiazepine-2,4,6-trione?
The InChIKey is CRIYIDOUAYTIQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O3/c1-18-8-9-6-4-5-7-10(9)13(22)21-11-12(17-15(18)21)19(2)16(24)20(3)14(11)23/h4-7H,8H2,1-3H3.
What are the key properties of 1,3,12-trimethyl-11H-purino[8,7-c][2,4]benzodiazepine-2,4,6-trione?
1,3,12-trimethyl-11H-purino[8,7-c][2,4]benzodiazepine-2,4,6-trione has a molecular weight of 325.33 g/mol, XLogP of 0.07, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,12-trimethyl-11H-purino[8,7-c][2,4]benzodiazepine-2,4,6-trione is sourced from PubChem (CID 10616021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).