ethyl 6,7-dihydroxy-5,6,7,8-tetrahydropteridine-2-carboxylate

C9H12N4O4 — CID 171384416

IUPACethyl 6,7-dihydroxy-5,6,7,8-tetrahydropteridine-2-carboxylate
SMILESCCOC(=O)c1ncc2c(n1)NC(O)C(O)N2
InChIInChI=1S/C9H12N4O4/c1-2-17-9(16)6-10-3-4-5(12-6)13-8(15)7(14)11-4/h3,7-8,11,14-15H,2H2,1H3,(H,10,12,13)
InChIKeyVKKZLUVJHLBNFO-UHFFFAOYSA-N
MW240.22 g/mol
LogP-0.87
Rot. Bonds2

About ethyl 6,7-dihydroxy-5,6,7,8-tetrahydropteridine-2-carboxylate

ethyl 6,7-dihydroxy-5,6,7,8-tetrahydropteridine-2-carboxylate (PubChem CID 171384416) has the molecular formula C9H12N4O4 and a molecular weight of 240.22 g/mol. Its IUPAC name is ethyl 6,7-dihydroxy-5,6,7,8-tetrahydropteridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 6,7-dihydroxy-5,6,7,8-tetrahydropteridine-2-carboxylate
PubChem CID171384416
Molecular FormulaC9H12N4O4
Molecular Weight240.22 g/mol
Exact Mass240.09
IUPAC Nameethyl 6,7-dihydroxy-5,6,7,8-tetrahydropteridine-2-carboxylate
SMILESCCOC(=O)c1ncc2c(n1)NC(O)C(O)N2
InChIInChI=1S/C9H12N4O4/c1-2-17-9(16)6-10-3-4-5(12-6)13-8(15)7(14)11-4/h3,7-8,11,14-15H,2H2,1H3,(H,10,12,13)
InChIKeyVKKZLUVJHLBNFO-UHFFFAOYSA-N
XLogP-0.87
TPSA116.60 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.22
LogP ≤ 5-0.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 6,7-dihydroxy-5,6,7,8-tetrahydropteridine-2-carboxylate?
The IUPAC name of ethyl 6,7-dihydroxy-5,6,7,8-tetrahydropteridine-2-carboxylate (CID 171384416) is ethyl 6,7-dihydroxy-5,6,7,8-tetrahydropteridine-2-carboxylate.
What is the SMILES notation for ethyl 6,7-dihydroxy-5,6,7,8-tetrahydropteridine-2-carboxylate?
The canonical SMILES for ethyl 6,7-dihydroxy-5,6,7,8-tetrahydropteridine-2-carboxylate is CCOC(=O)c1ncc2c(n1)NC(O)C(O)N2.
What is the InChIKey of ethyl 6,7-dihydroxy-5,6,7,8-tetrahydropteridine-2-carboxylate?
The InChIKey is VKKZLUVJHLBNFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O4/c1-2-17-9(16)6-10-3-4-5(12-6)13-8(15)7(14)11-4/h3,7-8,11,14-15H,2H2,1H3,(H,10,12,13).
What are the key properties of ethyl 6,7-dihydroxy-5,6,7,8-tetrahydropteridine-2-carboxylate?
ethyl 6,7-dihydroxy-5,6,7,8-tetrahydropteridine-2-carboxylate has a molecular weight of 240.22 g/mol, XLogP of -0.87, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6,7-dihydroxy-5,6,7,8-tetrahydropteridine-2-carboxylate is sourced from PubChem (CID 171384416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).