6-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrimidin-3-ium-2-one

C9H14N3O5+ — CID 23277867

IUPAC6-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrimidin-3-ium-2-one
SMILESNc1cc[n+]([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIInChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/p+1/t4-,6-,7-,8-/m1/s1
InChIKeyUHDGCWIWMRVCDJ-XVFCMESISA-O
MW244.23 g/mol
LogP-3.14
Rot. Bonds2

About 6-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrimidin-3-ium-2-one

6-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrimidin-3-ium-2-one (PubChem CID 23277867) has the molecular formula C9H14N3O5+ and a molecular weight of 244.23 g/mol. Its IUPAC name is 6-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrimidin-3-ium-2-one.

Molecular Properties

Compound Name6-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrimidin-3-ium-2-one
PubChem CID23277867
Molecular FormulaC9H14N3O5+
Molecular Weight244.23 g/mol
Exact Mass244.09
IUPAC Name6-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrimidin-3-ium-2-one
SMILESNc1cc[n+]([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIInChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/p+1/t4-,6-,7-,8-/m1/s1
InChIKeyUHDGCWIWMRVCDJ-XVFCMESISA-O
XLogP-3.14
TPSA132.68 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.23
LogP ≤ 5-3.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[5-(6-amino-2-oxo-1H-pyrimidin-3-ium-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 171109470
4-amino-3-[[6-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-3-ium-1-yl]methyl]-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-1-ium-2-one
CID 129118453
4-amino-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methylpyrimidin-1-ium-2-one;methyl sulfate
CID 171320715
6-amino-3-[(2S,4R,5S)-3,3-difluoro-4,5-bis(hydroxymethyl)-4-methyloxolan-2-yl]-1H-pyrimidin-3-ium-2-one
CID 139044316
2-amino-9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-1H-purin-9-ium-6-one
CID 137108250
6-amino-3-(9-hydroxy-3-oxido-3-oxo-2,4,7-trioxa-3λ5-phosphabicyclo[4.2.1]nonan-8-yl)-1H-pyrimidin-3-ium-2-one
CID 5246297
2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-1H-purin-9-ium-6-one bromide
CID 137169162
1-[(2R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxamide
CID 147050516
1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxamide
CID 59148232
(2S,3R,4R)-2,5-bis(hydroxymethyl)oxolane-3,4-diol
CID 173365188
(2R,3R)-2,5-bis(hydroxymethyl)oxolane-3,4-diol
CID 130395874
(2S,3R,4S,5R)-2,5-bis(hydroxymethyl)oxolane-3,4-diol
CID 69447261

Frequently Asked Questions

What is the IUPAC name of 6-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrimidin-3-ium-2-one?
The IUPAC name of 6-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrimidin-3-ium-2-one (CID 23277867) is 6-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrimidin-3-ium-2-one.
What is the SMILES notation for 6-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrimidin-3-ium-2-one?
The canonical SMILES for 6-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrimidin-3-ium-2-one is Nc1cc[n+]([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1.
What is the InChIKey of 6-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrimidin-3-ium-2-one?
The InChIKey is UHDGCWIWMRVCDJ-XVFCMESISA-O. The full InChI is InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/p+1/t4-,6-,7-,8-/m1/s1.
What are the key properties of 6-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrimidin-3-ium-2-one?
6-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrimidin-3-ium-2-one has a molecular weight of 244.23 g/mol, XLogP of -3.14, 2 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrimidin-3-ium-2-one is sourced from PubChem (CID 23277867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).