3,7-dihydropurine-2,6-dione;(2S)-5-oxopyrrolidine-2-carboxylic acid

C10H11N5O5 — CID 174160246

IUPAC3,7-dihydropurine-2,6-dione;(2S)-5-oxopyrrolidine-2-carboxylic acid
SMILESO=C1CC[C@@H](C(=O)O)N1.O=c1[nH]c(=O)c2[nH]cnc2[nH]1
InChIInChI=1S/C5H4N4O2.C5H7NO3/c10-4-2-3(7-1-6-2)8-5(11)9-4;7-4-2-1-3(6-4)5(8)9/h1H,(H3,6,7,8,9,10,11);3H,1-2H2,(H,6,7)(H,8,9)/t;3-/m.0/s1
InChIKeyFHSGGRGJDJDXIB-HVDRVSQOSA-N
MW281.23 g/mol
LogP-1.71
Rot. Bonds1

About 3,7-dihydropurine-2,6-dione;(2S)-5-oxopyrrolidine-2-carboxylic acid

3,7-dihydropurine-2,6-dione;(2S)-5-oxopyrrolidine-2-carboxylic acid (PubChem CID 174160246) has the molecular formula C10H11N5O5 and a molecular weight of 281.23 g/mol. Its IUPAC name is 3,7-dihydropurine-2,6-dione;(2S)-5-oxopyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name3,7-dihydropurine-2,6-dione;(2S)-5-oxopyrrolidine-2-carboxylic acid
PubChem CID174160246
Molecular FormulaC10H11N5O5
Molecular Weight281.23 g/mol
Exact Mass281.08
IUPAC Name3,7-dihydropurine-2,6-dione;(2S)-5-oxopyrrolidine-2-carboxylic acid
SMILESO=C1CC[C@@H](C(=O)O)N1.O=c1[nH]c(=O)c2[nH]cnc2[nH]1
InChIInChI=1S/C5H4N4O2.C5H7NO3/c10-4-2-3(7-1-6-2)8-5(11)9-4;7-4-2-1-3(6-4)5(8)9/h1H,(H3,6,7,8,9,10,11);3H,1-2H2,(H,6,7)(H,8,9)/t;3-/m.0/s1
InChIKeyFHSGGRGJDJDXIB-HVDRVSQOSA-N
XLogP-1.71
TPSA160.80 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.23
LogP ≤ 5-1.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,7-dihydropurine-2,6-dione;(2S)-5-oxopyrrolidine-2-carboxylic acid?
The IUPAC name of 3,7-dihydropurine-2,6-dione;(2S)-5-oxopyrrolidine-2-carboxylic acid (CID 174160246) is 3,7-dihydropurine-2,6-dione;(2S)-5-oxopyrrolidine-2-carboxylic acid.
What is the SMILES notation for 3,7-dihydropurine-2,6-dione;(2S)-5-oxopyrrolidine-2-carboxylic acid?
The canonical SMILES for 3,7-dihydropurine-2,6-dione;(2S)-5-oxopyrrolidine-2-carboxylic acid is O=C1CC[C@@H](C(=O)O)N1.O=c1[nH]c(=O)c2[nH]cnc2[nH]1.
What is the InChIKey of 3,7-dihydropurine-2,6-dione;(2S)-5-oxopyrrolidine-2-carboxylic acid?
The InChIKey is FHSGGRGJDJDXIB-HVDRVSQOSA-N. The full InChI is InChI=1S/C5H4N4O2.C5H7NO3/c10-4-2-3(7-1-6-2)8-5(11)9-4;7-4-2-1-3(6-4)5(8)9/h1H,(H3,6,7,8,9,10,11);3H,1-2H2,(H,6,7)(H,8,9)/t;3-/m.0/s1.
What are the key properties of 3,7-dihydropurine-2,6-dione;(2S)-5-oxopyrrolidine-2-carboxylic acid?
3,7-dihydropurine-2,6-dione;(2S)-5-oxopyrrolidine-2-carboxylic acid has a molecular weight of 281.23 g/mol, XLogP of -1.71, 1 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dihydropurine-2,6-dione;(2S)-5-oxopyrrolidine-2-carboxylic acid is sourced from PubChem (CID 174160246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).