2,3-dihydroxy-3-(3-methyl-2,6-dioxo-7H-purin-8-yl)propanoic acid

C9H10N4O6 — CID 170824769

IUPAC2,3-dihydroxy-3-(3-methyl-2,6-dioxo-7H-purin-8-yl)propanoic acid
SMILESCn1c(=O)[nH]c(=O)c2[nH]c(C(O)C(O)C(=O)O)nc21
InChIInChI=1S/C9H10N4O6/c1-13-6-2(7(16)12-9(13)19)10-5(11-6)3(14)4(15)8(17)18/h3-4,14-15H,1H3,(H,10,11)(H,17,18)(H,12,16,19)
InChIKeyPDURGXMTDNHRKP-UHFFFAOYSA-N
MW270.20 g/mol
LogP-2.57
Rot. Bonds3

About 2,3-dihydroxy-3-(3-methyl-2,6-dioxo-7H-purin-8-yl)propanoic acid

2,3-dihydroxy-3-(3-methyl-2,6-dioxo-7H-purin-8-yl)propanoic acid (PubChem CID 170824769) has the molecular formula C9H10N4O6 and a molecular weight of 270.20 g/mol. Its IUPAC name is 2,3-dihydroxy-3-(3-methyl-2,6-dioxo-7H-purin-8-yl)propanoic acid.

Molecular Properties

Compound Name2,3-dihydroxy-3-(3-methyl-2,6-dioxo-7H-purin-8-yl)propanoic acid
PubChem CID170824769
Molecular FormulaC9H10N4O6
Molecular Weight270.20 g/mol
Exact Mass270.06
IUPAC Name2,3-dihydroxy-3-(3-methyl-2,6-dioxo-7H-purin-8-yl)propanoic acid
SMILESCn1c(=O)[nH]c(=O)c2[nH]c(C(O)C(O)C(=O)O)nc21
InChIInChI=1S/C9H10N4O6/c1-13-6-2(7(16)12-9(13)19)10-5(11-6)3(14)4(15)8(17)18/h3-4,14-15H,1H3,(H,10,11)(H,17,18)(H,12,16,19)
InChIKeyPDURGXMTDNHRKP-UHFFFAOYSA-N
XLogP-2.57
TPSA161.30 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.20
LogP ≤ 5-2.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 2,3-dihydroxy-3-(3-methyl-2,6-dioxo-7H-purin-8-yl)propanoic acid with MolForge

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Related Compounds

8-(1,2-dihydroxy-3-sulfanylpropyl)-3-methyl-7H-purine-2,6-dione
CID 170820689
3,4-dihydroxy-4-(3-methyl-2,6-dioxo-7H-purin-8-yl)butanamide
CID 171899987
1-methyl-2,4,6-trioxo-5H-pteridine-7-carboxylic acid
CID 23422189
methyl-(3-methyl-2,6-dioxo-7H-purin-8-yl)carbamic acid
CID 129250242
(2S)-3-methyl-2-[3-(3-methyl-2,6-dioxo-7H-purin-8-yl)propanoylamino]butanoic acid
CID 119360373
3-methyl-8-[(3-methyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]-7H-purine-2,6-dione
CID 3103863
3-methyl-8-methylsulfanyl-7H-purine-2,6-dione
CID 130009999
8-(1-hydroxy-2-methylpropan-2-yl)-3-methyl-7H-purine-2,6-dione
CID 112569040
3-methyl-8-(2,2,2-trifluoroethyl)-7H-purine-2,6-dione
CID 112569071
8-(1-aminoethyl)-3-propyl-7H-purine-2,6-dione
CID 82465287
8-butyl-3-methyl-7H-purine-2,6-dione
CID 112568989
3-methyl-8-(2-phenylethyl)-7H-purine-2,6-dione
CID 115925676

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxy-3-(3-methyl-2,6-dioxo-7H-purin-8-yl)propanoic acid?
The IUPAC name of 2,3-dihydroxy-3-(3-methyl-2,6-dioxo-7H-purin-8-yl)propanoic acid (CID 170824769) is 2,3-dihydroxy-3-(3-methyl-2,6-dioxo-7H-purin-8-yl)propanoic acid.
What is the SMILES notation for 2,3-dihydroxy-3-(3-methyl-2,6-dioxo-7H-purin-8-yl)propanoic acid?
The canonical SMILES for 2,3-dihydroxy-3-(3-methyl-2,6-dioxo-7H-purin-8-yl)propanoic acid is Cn1c(=O)[nH]c(=O)c2[nH]c(C(O)C(O)C(=O)O)nc21.
What is the InChIKey of 2,3-dihydroxy-3-(3-methyl-2,6-dioxo-7H-purin-8-yl)propanoic acid?
The InChIKey is PDURGXMTDNHRKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4O6/c1-13-6-2(7(16)12-9(13)19)10-5(11-6)3(14)4(15)8(17)18/h3-4,14-15H,1H3,(H,10,11)(H,17,18)(H,12,16,19).
What are the key properties of 2,3-dihydroxy-3-(3-methyl-2,6-dioxo-7H-purin-8-yl)propanoic acid?
2,3-dihydroxy-3-(3-methyl-2,6-dioxo-7H-purin-8-yl)propanoic acid has a molecular weight of 270.20 g/mol, XLogP of -2.57, 3 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxy-3-(3-methyl-2,6-dioxo-7H-purin-8-yl)propanoic acid is sourced from PubChem (CID 170824769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).