5-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-imino-5H-pyrimidin-4-one

C9H13N3O5 — CID 140510094

IUPAC5-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-imino-5H-pyrimidin-4-one
SMILES[H]/N=C1\N=CC([C@@H]2O[C@H](CO)C(O)[C@@H]2O)C(=O)N1
InChIInChI=1S/C9H13N3O5/c10-9-11-1-3(8(16)12-9)7-6(15)5(14)4(2-13)17-7/h1,3-7,13-15H,2H2,(H2,10,12,16)/t3?,4-,5?,6+,7+/m1/s1
InChIKeyJDUZKDOFCAHIRO-VRINEYRLSA-N
MW243.22 g/mol
LogP-2.78
Rot. Bonds2

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

5-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-imino-5H-pyrimidin-4-one (PubChem CID 140510094) has the molecular formula C9H13N3O5 and a molecular weight of 243.22 g/mol. Its IUPAC name is 5-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-imino-5H-pyrimidin-4-one.

Molecular Properties

Compound Name5-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-imino-5H-pyrimidin-4-one
PubChem CID140510094
Molecular FormulaC9H13N3O5
Molecular Weight243.22 g/mol
Exact Mass243.09
IUPAC Name5-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-imino-5H-pyrimidin-4-one
SMILES[H]/N=C1\N=CC([C@@H]2O[C@H](CO)C(O)[C@@H]2O)C(=O)N1
InChIInChI=1S/C9H13N3O5/c10-9-11-1-3(8(16)12-9)7-6(15)5(14)4(2-13)17-7/h1,3-7,13-15H,2H2,(H2,10,12,16)/t3?,4-,5?,6+,7+/m1/s1
InChIKeyJDUZKDOFCAHIRO-VRINEYRLSA-N
XLogP-2.78
TPSA135.23 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.22
LogP ≤ 5-2.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

5-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,3-diazinane-2,4,6-trione
CID 168992818
trisodium;[[[5-(2,6-dioxo-5H-pyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate
CID 170920540
6-[(2S,3R,4S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]cyclohex-4-ene-1,3-dione
CID 158356577
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxane-3,4,5-triol
CID 54179921
6-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-fluorocyclohex-4-ene-1,3-dione
CID 167031391
9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-imino-5H-purin-6-one;hydrate
CID 146674704
2-[[[(2R,5S)-3,4-dihydroxy-5-(6-imino-2-oxo-3H-pyridin-3-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 147471562
1-[(2R,3R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-imino-1,3-diazinan-2-one
CID 140575017
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-imino-7-(2-methoxyethyl)purin-7-ium-6,8-dione
CID 150210271
3-[(3R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-prop-2-ynoxy-3H-pyridine-2,6-dione
CID 146000375
5-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1-oxido-5H-pyrimidin-1-ium-2,4-dione
CID 141276410
(2S,3R,4R)-2,5-bis(hydroxymethyl)oxolane-3,4-diol
CID 173365188

Frequently Asked Questions

What is the IUPAC name of 5-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-imino-5H-pyrimidin-4-one?
The IUPAC name of 5-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-imino-5H-pyrimidin-4-one (CID 140510094) is 5-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-imino-5H-pyrimidin-4-one.
What is the SMILES notation for 5-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-imino-5H-pyrimidin-4-one?
The canonical SMILES for 5-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-imino-5H-pyrimidin-4-one is [H]/N=C1\N=CC([C@@H]2O[C@H](CO)C(O)[C@@H]2O)C(=O)N1.
What is the InChIKey of 5-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-imino-5H-pyrimidin-4-one?
The InChIKey is JDUZKDOFCAHIRO-VRINEYRLSA-N. The full InChI is InChI=1S/C9H13N3O5/c10-9-11-1-3(8(16)12-9)7-6(15)5(14)4(2-13)17-7/h1,3-7,13-15H,2H2,(H2,10,12,16)/t3?,4-,5?,6+,7+/m1/s1.
What are the key properties of 5-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-imino-5H-pyrimidin-4-one?
5-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-imino-5H-pyrimidin-4-one has a molecular weight of 243.22 g/mol, XLogP of -2.78, 2 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-imino-5H-pyrimidin-4-one is sourced from PubChem (CID 140510094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).