(4R)-3,4,7,9-tetramethyl-1-[(2R)-3-oxobutan-2-yl]-4H-purino[8,7-c][1,2,4]triazine-6,8-dione

C15H20N6O3 — CID 40509725

IUPAC(4R)-3,4,7,9-tetramethyl-1-[(2R)-3-oxobutan-2-yl]-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
SMILESCC(=O)[C@@H](C)N1N=C(C)[C@@H](C)n2c1nc1c2c(=O)n(C)c(=O)n1C
InChIInChI=1S/C15H20N6O3/c1-7-8(2)20-11-12(18(5)15(24)19(6)13(11)23)16-14(20)21(17-7)9(3)10(4)22/h8-9H,1-6H3/t8-,9-/m1/s1
InChIKeyPMLJUAJBMCMKQJ-RKDXNWHRSA-N
MW332.36 g/mol
LogP0.17
Rot. Bonds2

About (4R)-3,4,7,9-tetramethyl-1-[(2R)-3-oxobutan-2-yl]-4H-purino[8,7-c][1,2,4]triazine-6,8-dione

(4R)-3,4,7,9-tetramethyl-1-[(2R)-3-oxobutan-2-yl]-4H-purino[8,7-c][1,2,4]triazine-6,8-dione (PubChem CID 40509725) has the molecular formula C15H20N6O3 and a molecular weight of 332.36 g/mol. Its IUPAC name is (4R)-3,4,7,9-tetramethyl-1-[(2R)-3-oxobutan-2-yl]-4H-purino[8,7-c][1,2,4]triazine-6,8-dione.

Molecular Properties

Compound Name(4R)-3,4,7,9-tetramethyl-1-[(2R)-3-oxobutan-2-yl]-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
PubChem CID40509725
Molecular FormulaC15H20N6O3
Molecular Weight332.36 g/mol
Exact Mass332.16
IUPAC Name(4R)-3,4,7,9-tetramethyl-1-[(2R)-3-oxobutan-2-yl]-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
SMILESCC(=O)[C@@H](C)N1N=C(C)[C@@H](C)n2c1nc1c2c(=O)n(C)c(=O)n1C
InChIInChI=1S/C15H20N6O3/c1-7-8(2)20-11-12(18(5)15(24)19(6)13(11)23)16-14(20)21(17-7)9(3)10(4)22/h8-9H,1-6H3/t8-,9-/m1/s1
InChIKeyPMLJUAJBMCMKQJ-RKDXNWHRSA-N
XLogP0.17
TPSA94.49 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 50.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze (4R)-3,4,7,9-tetramethyl-1-[(2R)-3-oxobutan-2-yl]-4H-purino[8,7-c][1,2,4]triazine-6,8-dione with MolForge

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Launch Full Analysis

Related Compounds

(4R)-3,4,9-trimethyl-1-propan-2-yl-7-propyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 51476141
3,7,9-trimethyl-1-(3-oxobutan-2-yl)-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 18576922
(4S)-3,4,7,9-tetramethyl-1-(3-methylbutyl)-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 40509680
(4R)-3,4,7,9-tetramethyl-1-propyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 40509669
(4R)-7-[(E)-but-2-enyl]-3,4,9-trimethyl-1-propan-2-yl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 51476306
(4S)-3,4,7,9-tetramethyl-1-(2-phenylethyl)-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 40509708
1-[(3-chlorophenyl)methyl]-3,4,7,9-tetramethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 16813623
(4S)-3,4,7,9-tetramethyl-1-[(3-methylphenyl)methyl]-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 40509690
(4S)-1-[(2-chlorophenyl)methyl]-3,4,7,9-tetramethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 40509700
(4S)-1-ethyl-3,4,9-trimethyl-7-(3-methylbutyl)-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 41454829
1,7-diethyl-3,4,9-trimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 16798121
3-(4-chlorophenyl)-7,9-dimethyl-1-(3-oxobutan-2-yl)-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 18525292

Frequently Asked Questions

What is the IUPAC name of (4R)-3,4,7,9-tetramethyl-1-[(2R)-3-oxobutan-2-yl]-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
The IUPAC name of (4R)-3,4,7,9-tetramethyl-1-[(2R)-3-oxobutan-2-yl]-4H-purino[8,7-c][1,2,4]triazine-6,8-dione (CID 40509725) is (4R)-3,4,7,9-tetramethyl-1-[(2R)-3-oxobutan-2-yl]-4H-purino[8,7-c][1,2,4]triazine-6,8-dione.
What is the SMILES notation for (4R)-3,4,7,9-tetramethyl-1-[(2R)-3-oxobutan-2-yl]-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
The canonical SMILES for (4R)-3,4,7,9-tetramethyl-1-[(2R)-3-oxobutan-2-yl]-4H-purino[8,7-c][1,2,4]triazine-6,8-dione is CC(=O)[C@@H](C)N1N=C(C)[C@@H](C)n2c1nc1c2c(=O)n(C)c(=O)n1C.
What is the InChIKey of (4R)-3,4,7,9-tetramethyl-1-[(2R)-3-oxobutan-2-yl]-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
The InChIKey is PMLJUAJBMCMKQJ-RKDXNWHRSA-N. The full InChI is InChI=1S/C15H20N6O3/c1-7-8(2)20-11-12(18(5)15(24)19(6)13(11)23)16-14(20)21(17-7)9(3)10(4)22/h8-9H,1-6H3/t8-,9-/m1/s1.
What are the key properties of (4R)-3,4,7,9-tetramethyl-1-[(2R)-3-oxobutan-2-yl]-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
(4R)-3,4,7,9-tetramethyl-1-[(2R)-3-oxobutan-2-yl]-4H-purino[8,7-c][1,2,4]triazine-6,8-dione has a molecular weight of 332.36 g/mol, XLogP of 0.17, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3,4,7,9-tetramethyl-1-[(2R)-3-oxobutan-2-yl]-4H-purino[8,7-c][1,2,4]triazine-6,8-dione is sourced from PubChem (CID 40509725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).