(6S)-6-[(2S)-1,2-dihydroxypropyl]-5,6,7,8-tetrahydro-3H-pteridin-4-one

C9H14N4O3 — CID 136948348

IUPAC(6S)-6-[(2S)-1,2-dihydroxypropyl]-5,6,7,8-tetrahydro-3H-pteridin-4-one
SMILESC[C@H](O)C(O)[C@@H]1CNc2nc[nH]c(=O)c2N1
InChIInChI=1S/C9H14N4O3/c1-4(14)7(15)5-2-10-8-6(13-5)9(16)12-3-11-8/h3-5,7,13-15H,2H2,1H3,(H2,10,11,12,16)/t4-,5-,7?/m0/s1
InChIKeyXHZMOKNFPZDZBZ-CNGBTNQNSA-N
MW226.24 g/mol
LogP-1.28
Rot. Bonds2

About (6S)-6-[(2S)-1,2-dihydroxypropyl]-5,6,7,8-tetrahydro-3H-pteridin-4-one

(6S)-6-[(2S)-1,2-dihydroxypropyl]-5,6,7,8-tetrahydro-3H-pteridin-4-one (PubChem CID 136948348) has the molecular formula C9H14N4O3 and a molecular weight of 226.24 g/mol. Its IUPAC name is (6S)-6-[(2S)-1,2-dihydroxypropyl]-5,6,7,8-tetrahydro-3H-pteridin-4-one.

Molecular Properties

Compound Name(6S)-6-[(2S)-1,2-dihydroxypropyl]-5,6,7,8-tetrahydro-3H-pteridin-4-one
PubChem CID136948348
Molecular FormulaC9H14N4O3
Molecular Weight226.24 g/mol
Exact Mass226.11
IUPAC Name(6S)-6-[(2S)-1,2-dihydroxypropyl]-5,6,7,8-tetrahydro-3H-pteridin-4-one
SMILESC[C@H](O)C(O)[C@@H]1CNc2nc[nH]c(=O)c2N1
InChIInChI=1S/C9H14N4O3/c1-4(14)7(15)5-2-10-8-6(13-5)9(16)12-3-11-8/h3-5,7,13-15H,2H2,1H3,(H2,10,11,12,16)/t4-,5-,7?/m0/s1
InChIKeyXHZMOKNFPZDZBZ-CNGBTNQNSA-N
XLogP-1.28
TPSA110.27 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.24
LogP ≤ 5-1.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze (6S)-6-[(2S)-1,2-dihydroxypropyl]-5,6,7,8-tetrahydro-3H-pteridin-4-one with MolForge

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Related Compounds

Sapropterin
CID 135398654
Sapropterin Dihydrochloride
CID 135409471
Tetrahydrobiopterin
CID 135402045
(6R)-5,6,7,8-tetrahydrobiopterin
CID 135409384
6-Lactoyltetrahydropterin
CID 135398702
Tetrahydroneopterin
CID 135418307
7-(1,2-Dihydroxypropyl)-5,6,7,8-tetrahydrobiopterin
CID 135616732
(6R)-2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-5,6,7,8-tetrahydro-3H-pteridin-4-one;hydrochloride
CID 135796573
Tetrahydromonapterin
CID 135874854
6S-5,6,7,8-Tetrahydrobiopterin
CID 135509079
Sapropterin Dihydrochloride;Tetrahydrobiopterin Dihydrochloride, R-THBP Dihydrochloride
CID 135889530
(6R)-6-lactoyl-5,6,7,8-tetrahydropterin
CID 135886626

Frequently Asked Questions

What is the IUPAC name of (6S)-6-[(2S)-1,2-dihydroxypropyl]-5,6,7,8-tetrahydro-3H-pteridin-4-one?
The IUPAC name of (6S)-6-[(2S)-1,2-dihydroxypropyl]-5,6,7,8-tetrahydro-3H-pteridin-4-one (CID 136948348) is (6S)-6-[(2S)-1,2-dihydroxypropyl]-5,6,7,8-tetrahydro-3H-pteridin-4-one.
What is the SMILES notation for (6S)-6-[(2S)-1,2-dihydroxypropyl]-5,6,7,8-tetrahydro-3H-pteridin-4-one?
The canonical SMILES for (6S)-6-[(2S)-1,2-dihydroxypropyl]-5,6,7,8-tetrahydro-3H-pteridin-4-one is C[C@H](O)C(O)[C@@H]1CNc2nc[nH]c(=O)c2N1.
What is the InChIKey of (6S)-6-[(2S)-1,2-dihydroxypropyl]-5,6,7,8-tetrahydro-3H-pteridin-4-one?
The InChIKey is XHZMOKNFPZDZBZ-CNGBTNQNSA-N. The full InChI is InChI=1S/C9H14N4O3/c1-4(14)7(15)5-2-10-8-6(13-5)9(16)12-3-11-8/h3-5,7,13-15H,2H2,1H3,(H2,10,11,12,16)/t4-,5-,7?/m0/s1.
What are the key properties of (6S)-6-[(2S)-1,2-dihydroxypropyl]-5,6,7,8-tetrahydro-3H-pteridin-4-one?
(6S)-6-[(2S)-1,2-dihydroxypropyl]-5,6,7,8-tetrahydro-3H-pteridin-4-one has a molecular weight of 226.24 g/mol, XLogP of -1.28, 2 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-[(2S)-1,2-dihydroxypropyl]-5,6,7,8-tetrahydro-3H-pteridin-4-one is sourced from PubChem (CID 136948348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).