4-amino-1-[(3R,4R,5R)-3,4-dihydroxy-5-prop-1-ynyl-3,4-dihydro-2H-furan-2-id-5-yl]pyrimidin-2-one;barium(2+);hydroxide

C11H13BaN3O5 — CID 175993287

IUPAC4-amino-1-[(3R,4R,5R)-3,4-dihydroxy-5-prop-1-ynyl-3,4-dihydro-2H-furan-2-id-5-yl]pyrimidin-2-one;barium(2+);hydroxide
SMILESCC#C[C@@]1(n2ccc(N)nc2=O)O[CH-][C@@H](O)[C@H]1O.[Ba+2].[OH-]
InChIInChI=1S/C11H12N3O4.Ba.H2O/c1-2-4-11(9(16)7(15)6-18-11)14-5-3-8(12)13-10(14)17;;/h3,5-7,9,15-16H,1H3,(H2,12,13,17);;1H2/q-1;+2;/p-1/t7-,9-,11-;;/m1../s1
InChIKeySOMYXLFZJUOSST-LQVUVPGESA-M
MW404.57 g/mol
LogP-2.14
Rot. Bonds1

About 4-amino-1-[(3R,4R,5R)-3,4-dihydroxy-5-prop-1-ynyl-3,4-dihydro-2H-furan-2-id-5-yl]pyrimidin-2-one;barium(2+);hydroxide

4-amino-1-[(3R,4R,5R)-3,4-dihydroxy-5-prop-1-ynyl-3,4-dihydro-2H-furan-2-id-5-yl]pyrimidin-2-one;barium(2+);hydroxide (PubChem CID 175993287) has the molecular formula C11H13BaN3O5 and a molecular weight of 404.57 g/mol. Its IUPAC name is 4-amino-1-[(3R,4R,5R)-3,4-dihydroxy-5-prop-1-ynyl-3,4-dihydro-2H-furan-2-id-5-yl]pyrimidin-2-one;barium(2+);hydroxide.

Molecular Properties

Compound Name4-amino-1-[(3R,4R,5R)-3,4-dihydroxy-5-prop-1-ynyl-3,4-dihydro-2H-furan-2-id-5-yl]pyrimidin-2-one;barium(2+);hydroxide
PubChem CID175993287
Molecular FormulaC11H13BaN3O5
Molecular Weight404.57 g/mol
Exact Mass404.99
IUPAC Name4-amino-1-[(3R,4R,5R)-3,4-dihydroxy-5-prop-1-ynyl-3,4-dihydro-2H-furan-2-id-5-yl]pyrimidin-2-one;barium(2+);hydroxide
SMILESCC#C[C@@]1(n2ccc(N)nc2=O)O[CH-][C@@H](O)[C@H]1O.[Ba+2].[OH-]
InChIInChI=1S/C11H12N3O4.Ba.H2O/c1-2-4-11(9(16)7(15)6-18-11)14-5-3-8(12)13-10(14)17;;/h3,5-7,9,15-16H,1H3,(H2,12,13,17);;1H2/q-1;+2;/p-1/t7-,9-,11-;;/m1../s1
InChIKeySOMYXLFZJUOSST-LQVUVPGESA-M
XLogP-2.14
TPSA140.60 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.57
LogP ≤ 5-2.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-amino-1-[(3R,4R,5R)-3,4-dihydroxy-5-prop-1-ynyl-3,4-dihydro-2H-furan-2-id-5-yl]pyrimidin-2-one;barium(2+);hydroxide with MolForge

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Related Compounds

(2R,3S,4S,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-5-(1-hydroxyethyl)oxolane-2-carbonitrile
CID 70674891
4-amino-1-[3,4-dihydroxy-5-(hydroxymethyl)-5-prop-1-ynyloxolan-2-yl]pyrimidin-2-one
CID 22677598
4-amino-1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2,3-dimethyloxolan-2-yl]pyrimidin-2-one
CID 66824648
4-amino-1-[(2R,3S,4R,5R)-3-fluoro-3,4-dihydroxy-5-(hydroxymethyl)-2-methyloxolan-2-yl]pyrimidin-2-one
CID 154134137
[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate
CID 165408738
4-amino-1-[(1R,3R,4R,5R)-4-hydroxy-3-(hydroxymethyl)-2,6-dioxabicyclo[3.2.0]heptan-1-yl]pyrimidin-2-one
CID 10934069
[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-5-cyano-2-(fluoromethyl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] acetate
CID 175677973
4-amino-1-[(2R,5S)-2-(hydroxymethyl)-5-methyl-1,3-oxathiolan-5-yl]pyrimidin-2-one
CID 118718719
(2R,3R,4R)-4-(4-amino-2-oxopyrimidin-1-yl)-4-chloro-3-hydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile
CID 138743625
1-[(2S,3R,4S,5R)-2-acetyl-3-deuterio-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-aminopyrimidin-2-one
CID 175757264
[(2R)-2-(4-amino-2-oxopyrimidin-1-yl)-2-cyano-3,4-dihydroxy-3H-furan-5-yl]methyl (2S)-2-amino-3-methylbutanoate
CID 165408671
[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-5-cyano-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] (2S)-2-amino-3-methylbutanoate
CID 165408692

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(3R,4R,5R)-3,4-dihydroxy-5-prop-1-ynyl-3,4-dihydro-2H-furan-2-id-5-yl]pyrimidin-2-one;barium(2+);hydroxide?
The IUPAC name of 4-amino-1-[(3R,4R,5R)-3,4-dihydroxy-5-prop-1-ynyl-3,4-dihydro-2H-furan-2-id-5-yl]pyrimidin-2-one;barium(2+);hydroxide (CID 175993287) is 4-amino-1-[(3R,4R,5R)-3,4-dihydroxy-5-prop-1-ynyl-3,4-dihydro-2H-furan-2-id-5-yl]pyrimidin-2-one;barium(2+);hydroxide.
What is the SMILES notation for 4-amino-1-[(3R,4R,5R)-3,4-dihydroxy-5-prop-1-ynyl-3,4-dihydro-2H-furan-2-id-5-yl]pyrimidin-2-one;barium(2+);hydroxide?
The canonical SMILES for 4-amino-1-[(3R,4R,5R)-3,4-dihydroxy-5-prop-1-ynyl-3,4-dihydro-2H-furan-2-id-5-yl]pyrimidin-2-one;barium(2+);hydroxide is CC#C[C@@]1(n2ccc(N)nc2=O)O[CH-][C@@H](O)[C@H]1O.[Ba+2].[OH-].
What is the InChIKey of 4-amino-1-[(3R,4R,5R)-3,4-dihydroxy-5-prop-1-ynyl-3,4-dihydro-2H-furan-2-id-5-yl]pyrimidin-2-one;barium(2+);hydroxide?
The InChIKey is SOMYXLFZJUOSST-LQVUVPGESA-M. The full InChI is InChI=1S/C11H12N3O4.Ba.H2O/c1-2-4-11(9(16)7(15)6-18-11)14-5-3-8(12)13-10(14)17;;/h3,5-7,9,15-16H,1H3,(H2,12,13,17);;1H2/q-1;+2;/p-1/t7-,9-,11-;;/m1../s1.
What are the key properties of 4-amino-1-[(3R,4R,5R)-3,4-dihydroxy-5-prop-1-ynyl-3,4-dihydro-2H-furan-2-id-5-yl]pyrimidin-2-one;barium(2+);hydroxide?
4-amino-1-[(3R,4R,5R)-3,4-dihydroxy-5-prop-1-ynyl-3,4-dihydro-2H-furan-2-id-5-yl]pyrimidin-2-one;barium(2+);hydroxide has a molecular weight of 404.57 g/mol, XLogP of -2.14, 1 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(3R,4R,5R)-3,4-dihydroxy-5-prop-1-ynyl-3,4-dihydro-2H-furan-2-id-5-yl]pyrimidin-2-one;barium(2+);hydroxide is sourced from PubChem (CID 175993287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).