2-[8-(cyclopentylamino)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]acetic acid

C13H19N5O4 — CID 74415420

IUPAC2-[8-(cyclopentylamino)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]acetic acid
SMILESCN1C(=O)NC(=O)C2C1N=C(NC1CCCC1)N2CC(=O)O
InChIInChI=1S/C13H19N5O4/c1-17-10-9(11(21)16-13(17)22)18(6-8(19)20)12(15-10)14-7-4-2-3-5-7/h7,9-10H,2-6H2,1H3,(H,14,15)(H,19,20)(H,16,21,22)
InChIKeyFTGQTEQCNHASOP-UHFFFAOYSA-N
MW309.33 g/mol
LogP-0.85
Rot. Bonds3

About 2-[8-(cyclopentylamino)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]acetic acid

2-[8-(cyclopentylamino)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]acetic acid (PubChem CID 74415420) has the molecular formula C13H19N5O4 and a molecular weight of 309.33 g/mol. Its IUPAC name is 2-[8-(cyclopentylamino)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]acetic acid.

Molecular Properties

Compound Name2-[8-(cyclopentylamino)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]acetic acid
PubChem CID74415420
Molecular FormulaC13H19N5O4
Molecular Weight309.33 g/mol
Exact Mass309.14
IUPAC Name2-[8-(cyclopentylamino)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]acetic acid
SMILESCN1C(=O)NC(=O)C2C1N=C(NC1CCCC1)N2CC(=O)O
InChIInChI=1S/C13H19N5O4/c1-17-10-9(11(21)16-13(17)22)18(6-8(19)20)12(15-10)14-7-4-2-3-5-7/h7,9-10H,2-6H2,1H3,(H,14,15)(H,19,20)(H,16,21,22)
InChIKeyFTGQTEQCNHASOP-UHFFFAOYSA-N
XLogP-0.85
TPSA114.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 5-0.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[8-(cyclopentylamino)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]acetic acid with MolForge

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Related Compounds

(2S)-2-(1-methyl-2,6-dioxo-4,5-dihydro-3H-purin-7-yl)propanoic acid
CID 118471787
methyl (2S)-2-(1-methyl-2,6-dioxo-4,5-dihydro-3H-purin-7-yl)propanoate
CID 118471983
methyl 2-(1-methyl-2,6-dioxo-4,5-dihydro-3H-purin-7-yl)propanoate
CID 118471984
Methyl 2-[8-(dimethylamino)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]acetate
CID 45053491
2-(3-Methyl-2,6-dioxo-4,5-dihydropurin-7-yl)acetic acid
CID 73257363
3-(3-Methyl-2,6-dioxo-8-piperidin-1-yl-4,5-dihydropurin-7-yl)propanoic acid
CID 73257365
2-[8-(hexylamino)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetic acid
CID 73326837
7-(2-Hydroxyethyl)-3-methyl-8-(propan-2-ylamino)-4,5-dihydropurine-2,6-dione
CID 73327266
Methyl 2-[4-(3-methyl-2,6-dioxo-7-pentyl-4,5-dihydropurin-8-yl)piperazin-1-yl]acetate
CID 73327365
2-[1,3-dimethyl-8-(2-methylpropylamino)-2,6-dioxo-5H-purin-7-ium-7-yl]acetic acid
CID 73327784
2-[8-(3,5-Dimethylpiperidin-1-yl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]acetic acid
CID 74415400
2-[3-Methyl-8-(4-methylpiperidin-1-yl)-2,6-dioxo-4,5-dihydropurin-7-yl]acetic acid
CID 74415402

Frequently Asked Questions

What is the IUPAC name of 2-[8-(cyclopentylamino)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]acetic acid?
The IUPAC name of 2-[8-(cyclopentylamino)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]acetic acid (CID 74415420) is 2-[8-(cyclopentylamino)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]acetic acid.
What is the SMILES notation for 2-[8-(cyclopentylamino)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]acetic acid?
The canonical SMILES for 2-[8-(cyclopentylamino)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]acetic acid is CN1C(=O)NC(=O)C2C1N=C(NC1CCCC1)N2CC(=O)O.
What is the InChIKey of 2-[8-(cyclopentylamino)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]acetic acid?
The InChIKey is FTGQTEQCNHASOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5O4/c1-17-10-9(11(21)16-13(17)22)18(6-8(19)20)12(15-10)14-7-4-2-3-5-7/h7,9-10H,2-6H2,1H3,(H,14,15)(H,19,20)(H,16,21,22).
What are the key properties of 2-[8-(cyclopentylamino)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]acetic acid?
2-[8-(cyclopentylamino)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]acetic acid has a molecular weight of 309.33 g/mol, XLogP of -0.85, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(cyclopentylamino)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]acetic acid is sourced from PubChem (CID 74415420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).