2-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-3-ium-2-yl)methyl]-1,4,5,6-tetrahydropyrimidin-3-ium-5-ol

C9H18N4O2+2 — CID 22974477

IUPAC2-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-3-ium-2-yl)methyl]-1,4,5,6-tetrahydropyrimidin-3-ium-5-ol
SMILESOC1CNC(CC2=[NH+]CC(O)CN2)=[NH+]C1
InChIInChI=1S/C9H16N4O2/c14-6-2-10-8(11-3-6)1-9-12-4-7(15)5-13-9/h6-7,14-15H,1-5H2,(H,10,11)(H,12,13)/p+2
InChIKeyITVFXTVUPYDKOY-UHFFFAOYSA-P
MW214.27 g/mol
LogP-5.74
Rot. Bonds2

About 2-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-3-ium-2-yl)methyl]-1,4,5,6-tetrahydropyrimidin-3-ium-5-ol

2-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-3-ium-2-yl)methyl]-1,4,5,6-tetrahydropyrimidin-3-ium-5-ol (PubChem CID 22974477) has the molecular formula C9H18N4O2+2 and a molecular weight of 214.27 g/mol. Its IUPAC name is 2-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-3-ium-2-yl)methyl]-1,4,5,6-tetrahydropyrimidin-3-ium-5-ol.

Molecular Properties

Compound Name2-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-3-ium-2-yl)methyl]-1,4,5,6-tetrahydropyrimidin-3-ium-5-ol
PubChem CID22974477
Molecular FormulaC9H18N4O2+2
Molecular Weight214.27 g/mol
Exact Mass214.14
IUPAC Name2-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-3-ium-2-yl)methyl]-1,4,5,6-tetrahydropyrimidin-3-ium-5-ol
SMILESOC1CNC(CC2=[NH+]CC(O)CN2)=[NH+]C1
InChIInChI=1S/C9H16N4O2/c14-6-2-10-8(11-3-6)1-9-12-4-7(15)5-13-9/h6-7,14-15H,1-5H2,(H,10,11)(H,12,13)/p+2
InChIKeyITVFXTVUPYDKOY-UHFFFAOYSA-P
XLogP-5.74
TPSA92.46 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500214.27
LogP ≤ 5-5.74
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

Analyze 2-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-3-ium-2-yl)methyl]-1,4,5,6-tetrahydropyrimidin-3-ium-5-ol with MolForge

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Related Compounds

(3S,4R)-3-deuterio-4-hydroxypyrrolidin-2-one
CID 175949992
4-hydroxypyrrolidin-2-one;propane
CID 169229949
2-ethylsulfanyl-1,4,5,6-tetrahydropyrimidin-5-ol;hydrobromide
CID 131714394
2-(3,4-dimethylpyrrolidin-1-yl)-1,4,5,6-tetrahydropyrimidin-5-ol
CID 164647883
(5S)-5-hydroxypiperidin-2-one
CID 10964456
3-amino-5-hydroxypiperidin-2-one
CID 54333644
azetidin-3-ol;hydrobromide
CID 142777193
acetic acid;4-hydroxypyrrolidin-2-one
CID 67821744
2-(3-azabicyclo[3.2.0]heptan-3-yl)-1,4,5,6-tetrahydropyrimidin-5-ol
CID 164659232
(3R)-3-hydroxyazetidin-2-one
CID 97184618
1-oxo-1,2,6-thiadiazinan-4-ol
CID 134182855
pyrrolidin-3-ol;yttrium
CID 171793712

Frequently Asked Questions

What is the IUPAC name of 2-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-3-ium-2-yl)methyl]-1,4,5,6-tetrahydropyrimidin-3-ium-5-ol?
The IUPAC name of 2-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-3-ium-2-yl)methyl]-1,4,5,6-tetrahydropyrimidin-3-ium-5-ol (CID 22974477) is 2-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-3-ium-2-yl)methyl]-1,4,5,6-tetrahydropyrimidin-3-ium-5-ol.
What is the SMILES notation for 2-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-3-ium-2-yl)methyl]-1,4,5,6-tetrahydropyrimidin-3-ium-5-ol?
The canonical SMILES for 2-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-3-ium-2-yl)methyl]-1,4,5,6-tetrahydropyrimidin-3-ium-5-ol is OC1CNC(CC2=[NH+]CC(O)CN2)=[NH+]C1.
What is the InChIKey of 2-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-3-ium-2-yl)methyl]-1,4,5,6-tetrahydropyrimidin-3-ium-5-ol?
The InChIKey is ITVFXTVUPYDKOY-UHFFFAOYSA-P. The full InChI is InChI=1S/C9H16N4O2/c14-6-2-10-8(11-3-6)1-9-12-4-7(15)5-13-9/h6-7,14-15H,1-5H2,(H,10,11)(H,12,13)/p+2.
What are the key properties of 2-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-3-ium-2-yl)methyl]-1,4,5,6-tetrahydropyrimidin-3-ium-5-ol?
2-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-3-ium-2-yl)methyl]-1,4,5,6-tetrahydropyrimidin-3-ium-5-ol has a molecular weight of 214.27 g/mol, XLogP of -5.74, 2 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-3-ium-2-yl)methyl]-1,4,5,6-tetrahydropyrimidin-3-ium-5-ol is sourced from PubChem (CID 22974477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).