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

C8H9N5O4 — CID 129250242

IUPACmethyl-(3-methyl-2,6-dioxo-7H-purin-8-yl)carbamic acid
SMILESCN(C(=O)O)c1nc2c([nH]1)c(=O)[nH]c(=O)n2C
InChIInChI=1S/C8H9N5O4/c1-12-4-3(5(14)11-7(12)15)9-6(10-4)13(2)8(16)17/h1-2H3,(H,9,10)(H,16,17)(H,11,14,15)
InChIKeyRMSRLSOJHKKVPR-UHFFFAOYSA-N
MW239.19 g/mol
LogP-0.94
Rot. Bonds1

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

methyl-(3-methyl-2,6-dioxo-7H-purin-8-yl)carbamic acid (PubChem CID 129250242) has the molecular formula C8H9N5O4 and a molecular weight of 239.19 g/mol. Its IUPAC name is methyl-(3-methyl-2,6-dioxo-7H-purin-8-yl)carbamic acid.

Molecular Properties

Compound Namemethyl-(3-methyl-2,6-dioxo-7H-purin-8-yl)carbamic acid
PubChem CID129250242
Molecular FormulaC8H9N5O4
Molecular Weight239.19 g/mol
Exact Mass239.07
IUPAC Namemethyl-(3-methyl-2,6-dioxo-7H-purin-8-yl)carbamic acid
SMILESCN(C(=O)O)c1nc2c([nH]1)c(=O)[nH]c(=O)n2C
InChIInChI=1S/C8H9N5O4/c1-12-4-3(5(14)11-7(12)15)9-6(10-4)13(2)8(16)17/h1-2H3,(H,9,10)(H,16,17)(H,11,14,15)
InChIKeyRMSRLSOJHKKVPR-UHFFFAOYSA-N
XLogP-0.94
TPSA124.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.19
LogP ≤ 5-0.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-methyl-2,4,6-trioxo-5H-pteridine-7-carboxylic acid
CID 23422189
2,3-dihydroxy-3-(3-methyl-2,6-dioxo-7H-purin-8-yl)propanoic acid
CID 170824769
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-butyl-3-methyl-7H-purine-2,6-dione
CID 112568989
3,4-dihydroxy-4-(3-methyl-2,6-dioxo-7H-purin-8-yl)butanamide
CID 171899987
8-(1,2-dihydroxy-3-sulfanylpropyl)-3-methyl-7H-purine-2,6-dione
CID 170820689
3-methyl-8-(2-phenylethyl)-7H-purine-2,6-dione
CID 115925676
ethyl 2-[(3-methyl-2,6-dioxo-7H-purin-8-yl)methylsulfanyl]acetate
CID 43840163
N-(3-amino-4-methylpentyl)-N-methyl-3-(3-methyl-2,6-dioxo-7H-purin-8-yl)propanamide
CID 119659215

Frequently Asked Questions

What is the IUPAC name of methyl-(3-methyl-2,6-dioxo-7H-purin-8-yl)carbamic acid?
The IUPAC name of methyl-(3-methyl-2,6-dioxo-7H-purin-8-yl)carbamic acid (CID 129250242) is methyl-(3-methyl-2,6-dioxo-7H-purin-8-yl)carbamic acid.
What is the SMILES notation for methyl-(3-methyl-2,6-dioxo-7H-purin-8-yl)carbamic acid?
The canonical SMILES for methyl-(3-methyl-2,6-dioxo-7H-purin-8-yl)carbamic acid is CN(C(=O)O)c1nc2c([nH]1)c(=O)[nH]c(=O)n2C.
What is the InChIKey of methyl-(3-methyl-2,6-dioxo-7H-purin-8-yl)carbamic acid?
The InChIKey is RMSRLSOJHKKVPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N5O4/c1-12-4-3(5(14)11-7(12)15)9-6(10-4)13(2)8(16)17/h1-2H3,(H,9,10)(H,16,17)(H,11,14,15).
What are the key properties of methyl-(3-methyl-2,6-dioxo-7H-purin-8-yl)carbamic acid?
methyl-(3-methyl-2,6-dioxo-7H-purin-8-yl)carbamic acid has a molecular weight of 239.19 g/mol, XLogP of -0.94, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-(3-methyl-2,6-dioxo-7H-purin-8-yl)carbamic acid is sourced from PubChem (CID 129250242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).