methyl (2S)-2-(3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl)propanoate

C10H14N4O4 — CID 178188745

IUPACmethyl (2S)-2-(3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl)propanoate
SMILESCOC(=O)[C@H](C)N1C=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C10H14N4O4/c1-5(9(16)18-3)14-4-11-7-6(14)8(15)12-10(17)13(7)2/h4-7H,1-3H3,(H,12,15,17)/t5-,6?,7?/m0/s1
InChIKeyDFPVKPOIVLJXSC-VTSJMVTISA-N
MW254.25 g/mol
LogP-1.23
Rot. Bonds2

About methyl (2S)-2-(3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl)propanoate

methyl (2S)-2-(3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl)propanoate (PubChem CID 178188745) has the molecular formula C10H14N4O4 and a molecular weight of 254.25 g/mol. Its IUPAC name is methyl (2S)-2-(3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl)propanoate
PubChem CID178188745
Molecular FormulaC10H14N4O4
Molecular Weight254.25 g/mol
Exact Mass254.10
IUPAC Namemethyl (2S)-2-(3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl)propanoate
SMILESCOC(=O)[C@H](C)N1C=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C10H14N4O4/c1-5(9(16)18-3)14-4-11-7-6(14)8(15)12-10(17)13(7)2/h4-7H,1-3H3,(H,12,15,17)/t5-,6?,7?/m0/s1
InChIKeyDFPVKPOIVLJXSC-VTSJMVTISA-N
XLogP-1.23
TPSA91.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.25
LogP ≤ 5-1.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)acetic Acid
CID 121179
3-propyl-5,7-dihydro-4H-purine-2,6-dione
CID 45272369
2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)-N-methylacetamide
CID 59121523
2-(2-amino-6-oxo-4,5-dihydro-1H-purin-9-yl)ethyl acetate
CID 59718483
(2S)-2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)propanoic acid
CID 118471783
(2S)-2-(1-methyl-2,6-dioxo-4,5-dihydro-3H-purin-7-yl)propanoic acid
CID 118471787
(2R)-2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)propanoic acid
CID 118471804
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 (2S)-2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)propanoate
CID 118472145
Methyl 2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)propanoate
CID 118472146
Methyl 2-(11,12-dimethyl-7,14-dioxo-1,3,5,8,12-pentazatricyclo[6.5.1.02,6]tetradec-3-en-5-yl)acetate
CID 123980053

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl)propanoate?
The IUPAC name of methyl (2S)-2-(3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl)propanoate (CID 178188745) is methyl (2S)-2-(3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl)propanoate.
What is the SMILES notation for methyl (2S)-2-(3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl)propanoate?
The canonical SMILES for methyl (2S)-2-(3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl)propanoate is COC(=O)[C@H](C)N1C=NC2C1C(=O)NC(=O)N2C.
What is the InChIKey of methyl (2S)-2-(3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl)propanoate?
The InChIKey is DFPVKPOIVLJXSC-VTSJMVTISA-N. The full InChI is InChI=1S/C10H14N4O4/c1-5(9(16)18-3)14-4-11-7-6(14)8(15)12-10(17)13(7)2/h4-7H,1-3H3,(H,12,15,17)/t5-,6?,7?/m0/s1.
What are the key properties of methyl (2S)-2-(3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl)propanoate?
methyl (2S)-2-(3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl)propanoate has a molecular weight of 254.25 g/mol, XLogP of -1.23, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl)propanoate is sourced from PubChem (CID 178188745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).