1-(2,3-dihydroxybutyl)-3-methyl-7H-purine-2,6-dione

C10H14N4O4 — CID 141369369

IUPAC1-(2,3-dihydroxybutyl)-3-methyl-7H-purine-2,6-dione
SMILESCC(O)C(O)Cn1c(=O)c2[nH]cnc2n(C)c1=O
InChIInChI=1S/C10H14N4O4/c1-5(15)6(16)3-14-9(17)7-8(12-4-11-7)13(2)10(14)18/h4-6,15-16H,3H2,1-2H3,(H,11,12)
InChIKeyYMQNSCBFSUEYFX-UHFFFAOYSA-N
MW254.25 g/mol
LogP-1.84
Rot. Bonds3

About 1-(2,3-dihydroxybutyl)-3-methyl-7H-purine-2,6-dione

1-(2,3-dihydroxybutyl)-3-methyl-7H-purine-2,6-dione (PubChem CID 141369369) has the molecular formula C10H14N4O4 and a molecular weight of 254.25 g/mol. Its IUPAC name is 1-(2,3-dihydroxybutyl)-3-methyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name1-(2,3-dihydroxybutyl)-3-methyl-7H-purine-2,6-dione
PubChem CID141369369
Molecular FormulaC10H14N4O4
Molecular Weight254.25 g/mol
Exact Mass254.10
IUPAC Name1-(2,3-dihydroxybutyl)-3-methyl-7H-purine-2,6-dione
SMILESCC(O)C(O)Cn1c(=O)c2[nH]cnc2n(C)c1=O
InChIInChI=1S/C10H14N4O4/c1-5(15)6(16)3-14-9(17)7-8(12-4-11-7)13(2)10(14)18/h4-6,15-16H,3H2,1-2H3,(H,11,12)
InChIKeyYMQNSCBFSUEYFX-UHFFFAOYSA-N
XLogP-1.84
TPSA113.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.25
LogP ≤ 5-1.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

1-(2-hydroxy-2-methylpropyl)-3-methyl-7H-purine-2,6-dione
CID 15297348
1-(3-aminopropyl)-3-methyl-7H-purine-2,6-dione
CID 57349183
methanamine;1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione
CID 70150646
1-[(4-chlorophenyl)methyl]-3-methyl-7H-purine-2,6-dione
CID 942638
1-[(2-fluorophenyl)methyl]-3-methyl-7H-purine-2,6-dione
CID 141307151
1,3-dimethyl-7H-purine-2,6-dione;molecular iodine
CID 160576225
1-(2,6-dimethylheptan-4-yl)-3-methyl-7H-purine-2,6-dione
CID 174592039
1-hex-5-enyl-3-methyl-7H-purine-2,6-dione
CID 54231179
3-(3-methyl-2,6-dioxo-7H-purin-1-yl)pentanedioic acid
CID 140574043
3-(2-methylpropyl)-1-propyl-7H-purine-2,6-dione
CID 59980723
3-methyl-1-(pentoxymethyl)-7H-purine-2,6-dione
CID 141113475
bis(1,3-dimethyl-7H-purine-2,6-dione);ethane-1,2-diamine;tetrahydrate
CID 157010711

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydroxybutyl)-3-methyl-7H-purine-2,6-dione?
The IUPAC name of 1-(2,3-dihydroxybutyl)-3-methyl-7H-purine-2,6-dione (CID 141369369) is 1-(2,3-dihydroxybutyl)-3-methyl-7H-purine-2,6-dione.
What is the SMILES notation for 1-(2,3-dihydroxybutyl)-3-methyl-7H-purine-2,6-dione?
The canonical SMILES for 1-(2,3-dihydroxybutyl)-3-methyl-7H-purine-2,6-dione is CC(O)C(O)Cn1c(=O)c2[nH]cnc2n(C)c1=O.
What is the InChIKey of 1-(2,3-dihydroxybutyl)-3-methyl-7H-purine-2,6-dione?
The InChIKey is YMQNSCBFSUEYFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4O4/c1-5(15)6(16)3-14-9(17)7-8(12-4-11-7)13(2)10(14)18/h4-6,15-16H,3H2,1-2H3,(H,11,12).
What are the key properties of 1-(2,3-dihydroxybutyl)-3-methyl-7H-purine-2,6-dione?
1-(2,3-dihydroxybutyl)-3-methyl-7H-purine-2,6-dione has a molecular weight of 254.25 g/mol, XLogP of -1.84, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydroxybutyl)-3-methyl-7H-purine-2,6-dione is sourced from PubChem (CID 141369369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).