6-[(1R,2S)-1,2,3-trihydroxypropyl]-3H-pteridin-4-one

C9H10N4O4 — CID 136646470

IUPAC6-[(1R,2S)-1,2,3-trihydroxypropyl]-3H-pteridin-4-one
SMILESO=c1[nH]cnc2ncc([C@@H](O)[C@@H](O)CO)nc12
InChIInChI=1S/C9H10N4O4/c14-2-5(15)7(16)4-1-10-8-6(13-4)9(17)12-3-11-8/h1,3,5,7,14-16H,2H2,(H,10,11,12,17)/t5-,7+/m0/s1
InChIKeyDQXMSQZOIONGDB-CAHLUQPWSA-N
MW238.20 g/mol
LogP-1.90
Rot. Bonds3

About 6-[(1R,2S)-1,2,3-trihydroxypropyl]-3H-pteridin-4-one

6-[(1R,2S)-1,2,3-trihydroxypropyl]-3H-pteridin-4-one (PubChem CID 136646470) has the molecular formula C9H10N4O4 and a molecular weight of 238.20 g/mol. Its IUPAC name is 6-[(1R,2S)-1,2,3-trihydroxypropyl]-3H-pteridin-4-one.

Molecular Properties

Compound Name6-[(1R,2S)-1,2,3-trihydroxypropyl]-3H-pteridin-4-one
PubChem CID136646470
Molecular FormulaC9H10N4O4
Molecular Weight238.20 g/mol
Exact Mass238.07
IUPAC Name6-[(1R,2S)-1,2,3-trihydroxypropyl]-3H-pteridin-4-one
SMILESO=c1[nH]cnc2ncc([C@@H](O)[C@@H](O)CO)nc12
InChIInChI=1S/C9H10N4O4/c14-2-5(15)7(16)4-1-10-8-6(13-4)9(17)12-3-11-8/h1,3,5,7,14-16H,2H2,(H,10,11,12,17)/t5-,7+/m0/s1
InChIKeyDQXMSQZOIONGDB-CAHLUQPWSA-N
XLogP-1.90
TPSA132.22 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.20
LogP ≤ 5-1.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[(1R,2S)-1,2,3-trihydroxypropyl]-3H-pteridin-4-one?
The IUPAC name of 6-[(1R,2S)-1,2,3-trihydroxypropyl]-3H-pteridin-4-one (CID 136646470) is 6-[(1R,2S)-1,2,3-trihydroxypropyl]-3H-pteridin-4-one.
What is the SMILES notation for 6-[(1R,2S)-1,2,3-trihydroxypropyl]-3H-pteridin-4-one?
The canonical SMILES for 6-[(1R,2S)-1,2,3-trihydroxypropyl]-3H-pteridin-4-one is O=c1[nH]cnc2ncc([C@@H](O)[C@@H](O)CO)nc12.
What is the InChIKey of 6-[(1R,2S)-1,2,3-trihydroxypropyl]-3H-pteridin-4-one?
The InChIKey is DQXMSQZOIONGDB-CAHLUQPWSA-N. The full InChI is InChI=1S/C9H10N4O4/c14-2-5(15)7(16)4-1-10-8-6(13-4)9(17)12-3-11-8/h1,3,5,7,14-16H,2H2,(H,10,11,12,17)/t5-,7+/m0/s1.
What are the key properties of 6-[(1R,2S)-1,2,3-trihydroxypropyl]-3H-pteridin-4-one?
6-[(1R,2S)-1,2,3-trihydroxypropyl]-3H-pteridin-4-one has a molecular weight of 238.20 g/mol, XLogP of -1.90, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1R,2S)-1,2,3-trihydroxypropyl]-3H-pteridin-4-one is sourced from PubChem (CID 136646470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).