3-methyl-7-(2-methylprop-2-enyl)-8-[[(1S,5R)-3,3,5-trimethylcyclohexyl]amino]purine-2,6-dione

C19H29N5O2 — CID 7006425

IUPAC3-methyl-7-(2-methylprop-2-enyl)-8-[[(1S,5R)-3,3,5-trimethylcyclohexyl]amino]purine-2,6-dione
SMILESC=C(C)Cn1c(N[C@H]2C[C@H](C)CC(C)(C)C2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C19H29N5O2/c1-11(2)10-24-14-15(23(6)18(26)22-16(14)25)21-17(24)20-13-7-12(3)8-19(4,5)9-13/h12-13H,1,7-10H2,2-6H3,(H,20,21)(H,22,25,26)/t12-,13-/m0/s1
InChIKeyYITVTZWVMKQFDS-STQMWFEESA-N
MW359.47 g/mol
LogP2.63
Rot. Bonds4

About 3-methyl-7-(2-methylprop-2-enyl)-8-[[(1S,5R)-3,3,5-trimethylcyclohexyl]amino]purine-2,6-dione

3-methyl-7-(2-methylprop-2-enyl)-8-[[(1S,5R)-3,3,5-trimethylcyclohexyl]amino]purine-2,6-dione (PubChem CID 7006425) has the molecular formula C19H29N5O2 and a molecular weight of 359.47 g/mol. Its IUPAC name is 3-methyl-7-(2-methylprop-2-enyl)-8-[[(1S,5R)-3,3,5-trimethylcyclohexyl]amino]purine-2,6-dione.

Molecular Properties

Compound Name3-methyl-7-(2-methylprop-2-enyl)-8-[[(1S,5R)-3,3,5-trimethylcyclohexyl]amino]purine-2,6-dione
PubChem CID7006425
Molecular FormulaC19H29N5O2
Molecular Weight359.47 g/mol
Exact Mass359.23
IUPAC Name3-methyl-7-(2-methylprop-2-enyl)-8-[[(1S,5R)-3,3,5-trimethylcyclohexyl]amino]purine-2,6-dione
SMILESC=C(C)Cn1c(N[C@H]2C[C@H](C)CC(C)(C)C2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C19H29N5O2/c1-11(2)10-24-14-15(23(6)18(26)22-16(14)25)21-17(24)20-13-7-12(3)8-19(4,5)9-13/h12-13H,1,7-10H2,2-6H3,(H,20,21)(H,22,25,26)/t12-,13-/m0/s1
InChIKeyYITVTZWVMKQFDS-STQMWFEESA-N
XLogP2.63
TPSA84.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-(2-methylprop-2-enyl)-8-[[(1S,5R)-3,3,5-trimethylcyclohexyl]amino]purine-2,6-dione?
The IUPAC name of 3-methyl-7-(2-methylprop-2-enyl)-8-[[(1S,5R)-3,3,5-trimethylcyclohexyl]amino]purine-2,6-dione (CID 7006425) is 3-methyl-7-(2-methylprop-2-enyl)-8-[[(1S,5R)-3,3,5-trimethylcyclohexyl]amino]purine-2,6-dione.
What is the SMILES notation for 3-methyl-7-(2-methylprop-2-enyl)-8-[[(1S,5R)-3,3,5-trimethylcyclohexyl]amino]purine-2,6-dione?
The canonical SMILES for 3-methyl-7-(2-methylprop-2-enyl)-8-[[(1S,5R)-3,3,5-trimethylcyclohexyl]amino]purine-2,6-dione is C=C(C)Cn1c(N[C@H]2C[C@H](C)CC(C)(C)C2)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of 3-methyl-7-(2-methylprop-2-enyl)-8-[[(1S,5R)-3,3,5-trimethylcyclohexyl]amino]purine-2,6-dione?
The InChIKey is YITVTZWVMKQFDS-STQMWFEESA-N. The full InChI is InChI=1S/C19H29N5O2/c1-11(2)10-24-14-15(23(6)18(26)22-16(14)25)21-17(24)20-13-7-12(3)8-19(4,5)9-13/h12-13H,1,7-10H2,2-6H3,(H,20,21)(H,22,25,26)/t12-,13-/m0/s1.
What are the key properties of 3-methyl-7-(2-methylprop-2-enyl)-8-[[(1S,5R)-3,3,5-trimethylcyclohexyl]amino]purine-2,6-dione?
3-methyl-7-(2-methylprop-2-enyl)-8-[[(1S,5R)-3,3,5-trimethylcyclohexyl]amino]purine-2,6-dione has a molecular weight of 359.47 g/mol, XLogP of 2.63, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-(2-methylprop-2-enyl)-8-[[(1S,5R)-3,3,5-trimethylcyclohexyl]amino]purine-2,6-dione is sourced from PubChem (CID 7006425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).