(2S)-2-(1-methyl-2,6-dioxo-4,5-dihydro-3H-purin-7-yl)propanoic acid

C9H12N4O4 — CID 118471787

IUPAC(2S)-2-(1-methyl-2,6-dioxo-4,5-dihydro-3H-purin-7-yl)propanoic acid
SMILESC[C@@H](C(=O)O)N1C=NC2NC(=O)N(C)C(=O)C21
InChIInChI=1S/C9H12N4O4/c1-4(8(15)16)13-3-10-6-5(13)7(14)12(2)9(17)11-6/h3-6H,1-2H3,(H,11,17)(H,15,16)/t4-,5?,6?/m0/s1
InChIKeyWTUKYYHLVULBDX-KXGSVCODSA-N
MW240.22 g/mol
LogP-1.32
Rot. Bonds2

About (2S)-2-(1-methyl-2,6-dioxo-4,5-dihydro-3H-purin-7-yl)propanoic acid

(2S)-2-(1-methyl-2,6-dioxo-4,5-dihydro-3H-purin-7-yl)propanoic acid (PubChem CID 118471787) has the molecular formula C9H12N4O4 and a molecular weight of 240.22 g/mol. Its IUPAC name is (2S)-2-(1-methyl-2,6-dioxo-4,5-dihydro-3H-purin-7-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(1-methyl-2,6-dioxo-4,5-dihydro-3H-purin-7-yl)propanoic acid
PubChem CID118471787
Molecular FormulaC9H12N4O4
Molecular Weight240.22 g/mol
Exact Mass240.09
IUPAC Name(2S)-2-(1-methyl-2,6-dioxo-4,5-dihydro-3H-purin-7-yl)propanoic acid
SMILESC[C@@H](C(=O)O)N1C=NC2NC(=O)N(C)C(=O)C21
InChIInChI=1S/C9H12N4O4/c1-4(8(15)16)13-3-10-6-5(13)7(14)12(2)9(17)11-6/h3-6H,1-2H3,(H,11,17)(H,15,16)/t4-,5?,6?/m0/s1
InChIKeyWTUKYYHLVULBDX-KXGSVCODSA-N
XLogP-1.32
TPSA102.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.22
LogP ≤ 5-1.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1-methyl-2,6-dioxo-4,5-dihydro-3H-purin-7-yl)propanoic acid?
The IUPAC name of (2S)-2-(1-methyl-2,6-dioxo-4,5-dihydro-3H-purin-7-yl)propanoic acid (CID 118471787) is (2S)-2-(1-methyl-2,6-dioxo-4,5-dihydro-3H-purin-7-yl)propanoic acid.
What is the SMILES notation for (2S)-2-(1-methyl-2,6-dioxo-4,5-dihydro-3H-purin-7-yl)propanoic acid?
The canonical SMILES for (2S)-2-(1-methyl-2,6-dioxo-4,5-dihydro-3H-purin-7-yl)propanoic acid is C[C@@H](C(=O)O)N1C=NC2NC(=O)N(C)C(=O)C21.
What is the InChIKey of (2S)-2-(1-methyl-2,6-dioxo-4,5-dihydro-3H-purin-7-yl)propanoic acid?
The InChIKey is WTUKYYHLVULBDX-KXGSVCODSA-N. The full InChI is InChI=1S/C9H12N4O4/c1-4(8(15)16)13-3-10-6-5(13)7(14)12(2)9(17)11-6/h3-6H,1-2H3,(H,11,17)(H,15,16)/t4-,5?,6?/m0/s1.
What are the key properties of (2S)-2-(1-methyl-2,6-dioxo-4,5-dihydro-3H-purin-7-yl)propanoic acid?
(2S)-2-(1-methyl-2,6-dioxo-4,5-dihydro-3H-purin-7-yl)propanoic acid has a molecular weight of 240.22 g/mol, XLogP of -1.32, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1-methyl-2,6-dioxo-4,5-dihydro-3H-purin-7-yl)propanoic acid is sourced from PubChem (CID 118471787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).