1-[1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4H-pyridin-3-yl]octan-1-one

C18H29NO5 — CID 135239405

IUPAC1-[1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4H-pyridin-3-yl]octan-1-one
SMILESCCCCCCCC(=O)C1=CN([C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)C=CC1
InChIInChI=1S/C18H29NO5/c1-2-3-4-5-6-9-14(21)13-8-7-10-19(11-13)18-17(23)16(22)15(12-20)24-18/h7,10-11,15-18,20,22-23H,2-6,8-9,12H2,1H3/t15-,16+,17+,18-/m1/s1
InChIKeyPCQJCNIWRHSWMV-VSZNYVQBSA-N
MW339.43 g/mol
LogP1.46
Rot. Bonds9

About 1-[1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4H-pyridin-3-yl]octan-1-one

1-[1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4H-pyridin-3-yl]octan-1-one (PubChem CID 135239405) has the molecular formula C18H29NO5 and a molecular weight of 339.43 g/mol. Its IUPAC name is 1-[1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4H-pyridin-3-yl]octan-1-one.

Molecular Properties

Compound Name1-[1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4H-pyridin-3-yl]octan-1-one
PubChem CID135239405
Molecular FormulaC18H29NO5
Molecular Weight339.43 g/mol
Exact Mass339.20
IUPAC Name1-[1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4H-pyridin-3-yl]octan-1-one
SMILESCCCCCCCC(=O)C1=CN([C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)C=CC1
InChIInChI=1S/C18H29NO5/c1-2-3-4-5-6-9-14(21)13-8-7-10-19(11-13)18-17(23)16(22)15(12-20)24-18/h7,10-11,15-18,20,22-23H,2-6,8-9,12H2,1H3/t15-,16+,17+,18-/m1/s1
InChIKeyPCQJCNIWRHSWMV-VSZNYVQBSA-N
XLogP1.46
TPSA90.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.43
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

butyl 1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4H-pyridine-3-carboxylate
CID 135255357
1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4H-pyridine-3-carboxylic acid
CID 161300667
1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4H-pyridine-3-carboxamide
CID 135239428
[(3S,4R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl tetradecanoate
CID 130198095
4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-hexadecanoylpyrimidin-2-one
CID 68805095
4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-octadecanoylpyrimidin-2-one
CID 69347447
4-O-[[(3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl] 1-O-methyl butanedioate
CID 147337443
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(4-oxo-4-pentan-3-yloxybutanoyl)oxymethyl]oxolan-2-yl]-4H-pyridine-3-carboxylic acid
CID 158730573
[(2R,3R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 167695811
N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]hexanamide
CID 101114239
N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]decanamide
CID 132572697
N-[1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]octanamide
CID 46832253

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4H-pyridin-3-yl]octan-1-one?
The IUPAC name of 1-[1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4H-pyridin-3-yl]octan-1-one (CID 135239405) is 1-[1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4H-pyridin-3-yl]octan-1-one.
What is the SMILES notation for 1-[1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4H-pyridin-3-yl]octan-1-one?
The canonical SMILES for 1-[1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4H-pyridin-3-yl]octan-1-one is CCCCCCCC(=O)C1=CN([C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)C=CC1.
What is the InChIKey of 1-[1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4H-pyridin-3-yl]octan-1-one?
The InChIKey is PCQJCNIWRHSWMV-VSZNYVQBSA-N. The full InChI is InChI=1S/C18H29NO5/c1-2-3-4-5-6-9-14(21)13-8-7-10-19(11-13)18-17(23)16(22)15(12-20)24-18/h7,10-11,15-18,20,22-23H,2-6,8-9,12H2,1H3/t15-,16+,17+,18-/m1/s1.
What are the key properties of 1-[1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4H-pyridin-3-yl]octan-1-one?
1-[1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4H-pyridin-3-yl]octan-1-one has a molecular weight of 339.43 g/mol, XLogP of 1.46, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4H-pyridin-3-yl]octan-1-one is sourced from PubChem (CID 135239405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).