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

C10H14N4O4 — CID 118471983

IUPACmethyl (2S)-2-(1-methyl-2,6-dioxo-4,5-dihydro-3H-purin-7-yl)propanoate
SMILESCOC(=O)[C@H](C)N1C=NC2NC(=O)N(C)C(=O)C21
InChIInChI=1S/C10H14N4O4/c1-5(9(16)18-3)14-4-11-7-6(14)8(15)13(2)10(17)12-7/h4-7H,1-3H3,(H,12,17)/t5-,6?,7?/m0/s1
InChIKeyPATLCXGYCNSXTP-VTSJMVTISA-N
MW254.25 g/mol
LogP-1.23
Rot. Bonds2

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

methyl (2S)-2-(1-methyl-2,6-dioxo-4,5-dihydro-3H-purin-7-yl)propanoate (PubChem CID 118471983) has the molecular formula C10H14N4O4 and a molecular weight of 254.25 g/mol. Its IUPAC name is methyl (2S)-2-(1-methyl-2,6-dioxo-4,5-dihydro-3H-purin-7-yl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(1-methyl-2,6-dioxo-4,5-dihydro-3H-purin-7-yl)propanoate
PubChem CID118471983
Molecular FormulaC10H14N4O4
Molecular Weight254.25 g/mol
Exact Mass254.10
IUPAC Namemethyl (2S)-2-(1-methyl-2,6-dioxo-4,5-dihydro-3H-purin-7-yl)propanoate
SMILESCOC(=O)[C@H](C)N1C=NC2NC(=O)N(C)C(=O)C21
InChIInChI=1S/C10H14N4O4/c1-5(9(16)18-3)14-4-11-7-6(14)8(15)13(2)10(17)12-7/h4-7H,1-3H3,(H,12,17)/t5-,6?,7?/m0/s1
InChIKeyPATLCXGYCNSXTP-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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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(1-methyl-2,6-dioxo-4,5-dihydro-3H-purin-7-yl)propanoate?
The IUPAC name of methyl (2S)-2-(1-methyl-2,6-dioxo-4,5-dihydro-3H-purin-7-yl)propanoate (CID 118471983) is methyl (2S)-2-(1-methyl-2,6-dioxo-4,5-dihydro-3H-purin-7-yl)propanoate.
What is the SMILES notation for methyl (2S)-2-(1-methyl-2,6-dioxo-4,5-dihydro-3H-purin-7-yl)propanoate?
The canonical SMILES for methyl (2S)-2-(1-methyl-2,6-dioxo-4,5-dihydro-3H-purin-7-yl)propanoate is COC(=O)[C@H](C)N1C=NC2NC(=O)N(C)C(=O)C21.
What is the InChIKey of methyl (2S)-2-(1-methyl-2,6-dioxo-4,5-dihydro-3H-purin-7-yl)propanoate?
The InChIKey is PATLCXGYCNSXTP-VTSJMVTISA-N. The full InChI is InChI=1S/C10H14N4O4/c1-5(9(16)18-3)14-4-11-7-6(14)8(15)13(2)10(17)12-7/h4-7H,1-3H3,(H,12,17)/t5-,6?,7?/m0/s1.
What are the key properties of methyl (2S)-2-(1-methyl-2,6-dioxo-4,5-dihydro-3H-purin-7-yl)propanoate?
methyl (2S)-2-(1-methyl-2,6-dioxo-4,5-dihydro-3H-purin-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-(1-methyl-2,6-dioxo-4,5-dihydro-3H-purin-7-yl)propanoate is sourced from PubChem (CID 118471983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).