3,4-dihydroxy-4-(3-methyl-2,6-dioxo-7H-purin-8-yl)butanamide

C10H13N5O5 — CID 171899987

IUPAC3,4-dihydroxy-4-(3-methyl-2,6-dioxo-7H-purin-8-yl)butanamide
SMILESCn1c(=O)[nH]c(=O)c2[nH]c(C(O)C(O)CC(N)=O)nc21
InChIInChI=1S/C10H13N5O5/c1-15-8-5(9(19)14-10(15)20)12-7(13-8)6(18)3(16)2-4(11)17/h3,6,16,18H,2H2,1H3,(H2,11,17)(H,12,13)(H,14,19,20)
InChIKeyOUELZQZDAFXWMK-UHFFFAOYSA-N
MW283.24 g/mol
LogP-2.78
Rot. Bonds4

About 3,4-dihydroxy-4-(3-methyl-2,6-dioxo-7H-purin-8-yl)butanamide

3,4-dihydroxy-4-(3-methyl-2,6-dioxo-7H-purin-8-yl)butanamide (PubChem CID 171899987) has the molecular formula C10H13N5O5 and a molecular weight of 283.24 g/mol. Its IUPAC name is 3,4-dihydroxy-4-(3-methyl-2,6-dioxo-7H-purin-8-yl)butanamide.

Molecular Properties

Compound Name3,4-dihydroxy-4-(3-methyl-2,6-dioxo-7H-purin-8-yl)butanamide
PubChem CID171899987
Molecular FormulaC10H13N5O5
Molecular Weight283.24 g/mol
Exact Mass283.09
IUPAC Name3,4-dihydroxy-4-(3-methyl-2,6-dioxo-7H-purin-8-yl)butanamide
SMILESCn1c(=O)[nH]c(=O)c2[nH]c(C(O)C(O)CC(N)=O)nc21
InChIInChI=1S/C10H13N5O5/c1-15-8-5(9(19)14-10(15)20)12-7(13-8)6(18)3(16)2-4(11)17/h3,6,16,18H,2H2,1H3,(H2,11,17)(H,12,13)(H,14,19,20)
InChIKeyOUELZQZDAFXWMK-UHFFFAOYSA-N
XLogP-2.78
TPSA167.09 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.24
LogP ≤ 5-2.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

8-(1,2-dihydroxy-3-sulfanylpropyl)-3-methyl-7H-purine-2,6-dione
CID 170820689
2,3-dihydroxy-3-(3-methyl-2,6-dioxo-7H-purin-8-yl)propanoic acid
CID 170824769
1-methyl-2,4,6-trioxo-5H-pteridine-7-carboxylic acid
CID 23422189
3-methyl-8-(2,2,2-trifluoroethyl)-7H-purine-2,6-dione
CID 112569071
methyl-(3-methyl-2,6-dioxo-7H-purin-8-yl)carbamic acid
CID 129250242
3-methyl-8-[(3-methyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]-7H-purine-2,6-dione
CID 3103863
8-(1-hydroxy-2-methylpropan-2-yl)-3-methyl-7H-purine-2,6-dione
CID 112569040
ethyl 2-[(3-methyl-2,6-dioxo-7H-purin-8-yl)methylsulfanyl]acetate
CID 43840163
3-methyl-8-methylsulfanyl-7H-purine-2,6-dione
CID 130009999
8-(1-aminoethyl)-3-propyl-7H-purine-2,6-dione
CID 82465287
8-butyl-3-methyl-7H-purine-2,6-dione
CID 112568989
ethyl 4-(7-but-2-ynyl-3-methyl-2,6-dioxopurin-8-yl)-3,4-dihydroxybutanoate
CID 171898424

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxy-4-(3-methyl-2,6-dioxo-7H-purin-8-yl)butanamide?
The IUPAC name of 3,4-dihydroxy-4-(3-methyl-2,6-dioxo-7H-purin-8-yl)butanamide (CID 171899987) is 3,4-dihydroxy-4-(3-methyl-2,6-dioxo-7H-purin-8-yl)butanamide.
What is the SMILES notation for 3,4-dihydroxy-4-(3-methyl-2,6-dioxo-7H-purin-8-yl)butanamide?
The canonical SMILES for 3,4-dihydroxy-4-(3-methyl-2,6-dioxo-7H-purin-8-yl)butanamide is Cn1c(=O)[nH]c(=O)c2[nH]c(C(O)C(O)CC(N)=O)nc21.
What is the InChIKey of 3,4-dihydroxy-4-(3-methyl-2,6-dioxo-7H-purin-8-yl)butanamide?
The InChIKey is OUELZQZDAFXWMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N5O5/c1-15-8-5(9(19)14-10(15)20)12-7(13-8)6(18)3(16)2-4(11)17/h3,6,16,18H,2H2,1H3,(H2,11,17)(H,12,13)(H,14,19,20).
What are the key properties of 3,4-dihydroxy-4-(3-methyl-2,6-dioxo-7H-purin-8-yl)butanamide?
3,4-dihydroxy-4-(3-methyl-2,6-dioxo-7H-purin-8-yl)butanamide has a molecular weight of 283.24 g/mol, XLogP of -2.78, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroxy-4-(3-methyl-2,6-dioxo-7H-purin-8-yl)butanamide is sourced from PubChem (CID 171899987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).