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

C11H16N4O4 — CID 118472145

IUPACmethyl (2S)-2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)propanoate
SMILESCOC(=O)[C@H](C)N1C=NC2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C11H16N4O4/c1-6(10(17)19-4)15-5-12-8-7(15)9(16)14(3)11(18)13(8)2/h5-8H,1-4H3/t6-,7?,8?/m0/s1
InChIKeyFUJVPICVHMAMRA-KKMMWDRVSA-N
MW268.27 g/mol
LogP-0.89
Rot. Bonds2

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

methyl (2S)-2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)propanoate (PubChem CID 118472145) has the molecular formula C11H16N4O4 and a molecular weight of 268.27 g/mol. Its IUPAC name is methyl (2S)-2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)propanoate
PubChem CID118472145
Molecular FormulaC11H16N4O4
Molecular Weight268.27 g/mol
Exact Mass268.12
IUPAC Namemethyl (2S)-2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)propanoate
SMILESCOC(=O)[C@H](C)N1C=NC2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C11H16N4O4/c1-6(10(17)19-4)15-5-12-8-7(15)9(16)14(3)11(18)13(8)2/h5-8H,1-4H3/t6-,7?,8?/m0/s1
InChIKeyFUJVPICVHMAMRA-KKMMWDRVSA-N
XLogP-0.89
TPSA82.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 5-0.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)propanoate?
The IUPAC name of methyl (2S)-2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)propanoate (CID 118472145) is methyl (2S)-2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)propanoate.
What is the SMILES notation for methyl (2S)-2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)propanoate?
The canonical SMILES for methyl (2S)-2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)propanoate is COC(=O)[C@H](C)N1C=NC2C1C(=O)N(C)C(=O)N2C.
What is the InChIKey of methyl (2S)-2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)propanoate?
The InChIKey is FUJVPICVHMAMRA-KKMMWDRVSA-N. The full InChI is InChI=1S/C11H16N4O4/c1-6(10(17)19-4)15-5-12-8-7(15)9(16)14(3)11(18)13(8)2/h5-8H,1-4H3/t6-,7?,8?/m0/s1.
What are the key properties of methyl (2S)-2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)propanoate?
methyl (2S)-2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)propanoate has a molecular weight of 268.27 g/mol, XLogP of -0.89, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)propanoate is sourced from PubChem (CID 118472145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).