ethyl 2-deuterio-7H-purine-6-carboxylate

C8H8N4O2 — CID 14642252

IUPACethyl 2-deuterio-7H-purine-6-carboxylate
SMILES[2H]c1nc(C(=O)OCC)c2[nH]cnc2n1
InChIInChI=1S/C8H8N4O2/c1-2-14-8(13)6-5-7(11-3-9-5)12-4-10-6/h3-4H,2H2,1H3,(H,9,10,11,12)/i4D
InChIKeyMPKAIUJOHFMCPO-QYKNYGDISA-N
MW193.18 g/mol
LogP0.53
Rot. Bonds2

About ethyl 2-deuterio-7H-purine-6-carboxylate

ethyl 2-deuterio-7H-purine-6-carboxylate (PubChem CID 14642252) has the molecular formula C8H8N4O2 and a molecular weight of 193.18 g/mol. Its IUPAC name is ethyl 2-deuterio-7H-purine-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-deuterio-7H-purine-6-carboxylate
PubChem CID14642252
Molecular FormulaC8H8N4O2
Molecular Weight193.18 g/mol
Exact Mass193.07
IUPAC Nameethyl 2-deuterio-7H-purine-6-carboxylate
SMILES[2H]c1nc(C(=O)OCC)c2[nH]cnc2n1
InChIInChI=1S/C8H8N4O2/c1-2-14-8(13)6-5-7(11-3-9-5)12-4-10-6/h3-4H,2H2,1H3,(H,9,10,11,12)/i4D
InChIKeyMPKAIUJOHFMCPO-QYKNYGDISA-N
XLogP0.53
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.18
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-deuterio-7H-purine-6-carboxylate?
The IUPAC name of ethyl 2-deuterio-7H-purine-6-carboxylate (CID 14642252) is ethyl 2-deuterio-7H-purine-6-carboxylate.
What is the SMILES notation for ethyl 2-deuterio-7H-purine-6-carboxylate?
The canonical SMILES for ethyl 2-deuterio-7H-purine-6-carboxylate is [2H]c1nc(C(=O)OCC)c2[nH]cnc2n1.
What is the InChIKey of ethyl 2-deuterio-7H-purine-6-carboxylate?
The InChIKey is MPKAIUJOHFMCPO-QYKNYGDISA-N. The full InChI is InChI=1S/C8H8N4O2/c1-2-14-8(13)6-5-7(11-3-9-5)12-4-10-6/h3-4H,2H2,1H3,(H,9,10,11,12)/i4D.
What are the key properties of ethyl 2-deuterio-7H-purine-6-carboxylate?
ethyl 2-deuterio-7H-purine-6-carboxylate has a molecular weight of 193.18 g/mol, XLogP of 0.53, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-deuterio-7H-purine-6-carboxylate is sourced from PubChem (CID 14642252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).