(2S)-2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)propanoic acid

C10H14N4O4 — CID 118471783

IUPAC(2S)-2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)propanoic acid
SMILESC[C@@H](C(=O)O)N1C=NC2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C10H14N4O4/c1-5(9(16)17)14-4-11-7-6(14)8(15)13(3)10(18)12(7)2/h4-7H,1-3H3,(H,16,17)/t5-,6?,7?/m0/s1
InChIKeySVUVETZPRLSUAX-VTSJMVTISA-N
MW254.25 g/mol
LogP-0.98
Rot. Bonds2

About (2S)-2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)propanoic acid

(2S)-2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)propanoic acid (PubChem CID 118471783) has the molecular formula C10H14N4O4 and a molecular weight of 254.25 g/mol. Its IUPAC name is (2S)-2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)propanoic acid
PubChem CID118471783
Molecular FormulaC10H14N4O4
Molecular Weight254.25 g/mol
Exact Mass254.10
IUPAC Name(2S)-2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)propanoic acid
SMILESC[C@@H](C(=O)O)N1C=NC2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C10H14N4O4/c1-5(9(16)17)14-4-11-7-6(14)8(15)13(3)10(18)12(7)2/h4-7H,1-3H3,(H,16,17)/t5-,6?,7?/m0/s1
InChIKeySVUVETZPRLSUAX-VTSJMVTISA-N
XLogP-0.98
TPSA93.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.25
LogP ≤ 5-0.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)propanoic acid?
The IUPAC name of (2S)-2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)propanoic acid (CID 118471783) is (2S)-2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)propanoic acid.
What is the SMILES notation for (2S)-2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)propanoic acid?
The canonical SMILES for (2S)-2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)propanoic acid is C[C@@H](C(=O)O)N1C=NC2C1C(=O)N(C)C(=O)N2C.
What is the InChIKey of (2S)-2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)propanoic acid?
The InChIKey is SVUVETZPRLSUAX-VTSJMVTISA-N. The full InChI is InChI=1S/C10H14N4O4/c1-5(9(16)17)14-4-11-7-6(14)8(15)13(3)10(18)12(7)2/h4-7H,1-3H3,(H,16,17)/t5-,6?,7?/m0/s1.
What are the key properties of (2S)-2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)propanoic acid?
(2S)-2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)propanoic acid has a molecular weight of 254.25 g/mol, XLogP of -0.98, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)propanoic acid is sourced from PubChem (CID 118471783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).