[1-[(2R,4S,5S)-3,4-dihydroxy-5-(6-oxo-1H-pyridin-3-yl)oxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid

C18H30NO8P — CID 122544719

IUPAC[1-[(2R,4S,5S)-3,4-dihydroxy-5-(6-oxo-1H-pyridin-3-yl)oxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid
SMILESCCC(C)(C[C@H]1O[C@@H](c2ccc(=O)[nH]c2)[C@@H](O)C1O)OP(=O)(O)C(C)(O)CC
InChIInChI=1S/C18H30NO8P/c1-5-17(3,27-28(24,25)18(4,23)6-2)9-12-14(21)15(22)16(26-12)11-7-8-13(20)19-10-11/h7-8,10,12,14-16,21-23H,5-6,9H2,1-4H3,(H,19,20)(H,24,25)/t12-,14?,15+,16+,17?,18?/m1/s1
InChIKeyYJPGQWWAGKXBDA-FUGNEYGKSA-N
MW419.41 g/mol
LogP1.42
Rot. Bonds8

About [1-[(2R,4S,5S)-3,4-dihydroxy-5-(6-oxo-1H-pyridin-3-yl)oxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid

[1-[(2R,4S,5S)-3,4-dihydroxy-5-(6-oxo-1H-pyridin-3-yl)oxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid (PubChem CID 122544719) has the molecular formula C18H30NO8P and a molecular weight of 419.41 g/mol. Its IUPAC name is [1-[(2R,4S,5S)-3,4-dihydroxy-5-(6-oxo-1H-pyridin-3-yl)oxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid.

Molecular Properties

Compound Name[1-[(2R,4S,5S)-3,4-dihydroxy-5-(6-oxo-1H-pyridin-3-yl)oxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid
PubChem CID122544719
Molecular FormulaC18H30NO8P
Molecular Weight419.41 g/mol
Exact Mass419.17
IUPAC Name[1-[(2R,4S,5S)-3,4-dihydroxy-5-(6-oxo-1H-pyridin-3-yl)oxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid
SMILESCCC(C)(C[C@H]1O[C@@H](c2ccc(=O)[nH]c2)[C@@H](O)C1O)OP(=O)(O)C(C)(O)CC
InChIInChI=1S/C18H30NO8P/c1-5-17(3,27-28(24,25)18(4,23)6-2)9-12-14(21)15(22)16(26-12)11-7-8-13(20)19-10-11/h7-8,10,12,14-16,21-23H,5-6,9H2,1-4H3,(H,19,20)(H,24,25)/t12-,14?,15+,16+,17?,18?/m1/s1
InChIKeyYJPGQWWAGKXBDA-FUGNEYGKSA-N
XLogP1.42
TPSA149.31 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.41
LogP ≤ 51.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[(2R,4S,5S)-3,4-dihydroxy-5-(6-oxo-1H-pyridin-3-yl)oxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid?
The IUPAC name of [1-[(2R,4S,5S)-3,4-dihydroxy-5-(6-oxo-1H-pyridin-3-yl)oxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid (CID 122544719) is [1-[(2R,4S,5S)-3,4-dihydroxy-5-(6-oxo-1H-pyridin-3-yl)oxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid.
What is the SMILES notation for [1-[(2R,4S,5S)-3,4-dihydroxy-5-(6-oxo-1H-pyridin-3-yl)oxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid?
The canonical SMILES for [1-[(2R,4S,5S)-3,4-dihydroxy-5-(6-oxo-1H-pyridin-3-yl)oxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid is CCC(C)(C[C@H]1O[C@@H](c2ccc(=O)[nH]c2)[C@@H](O)C1O)OP(=O)(O)C(C)(O)CC.
What is the InChIKey of [1-[(2R,4S,5S)-3,4-dihydroxy-5-(6-oxo-1H-pyridin-3-yl)oxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid?
The InChIKey is YJPGQWWAGKXBDA-FUGNEYGKSA-N. The full InChI is InChI=1S/C18H30NO8P/c1-5-17(3,27-28(24,25)18(4,23)6-2)9-12-14(21)15(22)16(26-12)11-7-8-13(20)19-10-11/h7-8,10,12,14-16,21-23H,5-6,9H2,1-4H3,(H,19,20)(H,24,25)/t12-,14?,15+,16+,17?,18?/m1/s1.
What are the key properties of [1-[(2R,4S,5S)-3,4-dihydroxy-5-(6-oxo-1H-pyridin-3-yl)oxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid?
[1-[(2R,4S,5S)-3,4-dihydroxy-5-(6-oxo-1H-pyridin-3-yl)oxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid has a molecular weight of 419.41 g/mol, XLogP of 1.42, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2R,4S,5S)-3,4-dihydroxy-5-(6-oxo-1H-pyridin-3-yl)oxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid is sourced from PubChem (CID 122544719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).