hydroxy [(2S,4R)-4-hydroxy-1-(6-hydroxyhexanoyl)pyrrolidin-2-yl]methyl phosphate

C11H21NO8P- — CID 176722805

IUPAChydroxy [(2S,4R)-4-hydroxy-1-(6-hydroxyhexanoyl)pyrrolidin-2-yl]methyl phosphate
SMILESO=C(CCCCCO)N1C[C@H](O)C[C@H]1COP(=O)([O-])OO
InChIInChI=1S/C11H22NO8P/c13-5-3-1-2-4-11(15)12-7-10(14)6-9(12)8-19-21(17,18)20-16/h9-10,13-14,16H,1-8H2,(H,17,18)/p-1/t9-,10+/m0/s1
InChIKeyRBYNGPXUNDIOPU-VHSXEESVSA-M
MW326.26 g/mol
LogP-0.52
Rot. Bonds9

About hydroxy [(2S,4R)-4-hydroxy-1-(6-hydroxyhexanoyl)pyrrolidin-2-yl]methyl phosphate

hydroxy [(2S,4R)-4-hydroxy-1-(6-hydroxyhexanoyl)pyrrolidin-2-yl]methyl phosphate (PubChem CID 176722805) has the molecular formula C11H21NO8P- and a molecular weight of 326.26 g/mol. Its IUPAC name is hydroxy [(2S,4R)-4-hydroxy-1-(6-hydroxyhexanoyl)pyrrolidin-2-yl]methyl phosphate.

Molecular Properties

Compound Namehydroxy [(2S,4R)-4-hydroxy-1-(6-hydroxyhexanoyl)pyrrolidin-2-yl]methyl phosphate
PubChem CID176722805
Molecular FormulaC11H21NO8P-
Molecular Weight326.26 g/mol
Exact Mass326.10
IUPAC Namehydroxy [(2S,4R)-4-hydroxy-1-(6-hydroxyhexanoyl)pyrrolidin-2-yl]methyl phosphate
SMILESO=C(CCCCCO)N1C[C@H](O)C[C@H]1COP(=O)([O-])OO
InChIInChI=1S/C11H22NO8P/c13-5-3-1-2-4-11(15)12-7-10(14)6-9(12)8-19-21(17,18)20-16/h9-10,13-14,16H,1-8H2,(H,17,18)/p-1/t9-,10+/m0/s1
InChIKeyRBYNGPXUNDIOPU-VHSXEESVSA-M
XLogP-0.52
TPSA139.59 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.26
LogP ≤ 5-0.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[(2S,4R)-1-(6-aminohexanoyl)-4-hydroxypyrrolidin-2-yl]methyl ethyl phosphate
CID 140856424
6-amino-1-[(2S,4R)-4-hydroxy-2-[[hydroxy(oxido)phosphinothioyl]oxymethyl]pyrrolidin-1-yl]hexan-1-one
CID 172541514
1-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]tridecane-1,12-dione
CID 126580608
1-[(2S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]tridecane-1,12-dione
CID 155003231
1-[(2S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]hexadecan-1-one
CID 170241396
1-[(2S,4S)-4-hydroxy-2-[2-[2-hydroxyethoxy(methyl)phosphoryl]ethyl]pyrrolidin-1-yl]undecane-1,10-dione
CID 58271366
[(2S,4R)-1-[12-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-8-oxododecanoyl]-4-[[(2S,4R)-1-[12-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-8-oxododecanoyl]-4-[[(2S,4R)-1-[12-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-8-oxododecanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-oxidophosphoryl]oxypyrrolidin-2-yl]methoxy-oxidophosphoryl]oxypyrrolidin-2-yl]methyl methyl phosphate
CID 147894592
1-[4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-6-(sulfanylamino)hexan-1-one
CID 153349275
methyl 10-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-10-oxodecanoate
CID 176754655
[(2S,4R)-1-[15-[13-[3,4-dihydroxy-5-(hydroxymethyl)-2-methylcyclohexyl]oxy-3,9-dioxotridecoxy]-14,14-bis[[13-[3,4-dihydroxy-5-(hydroxymethyl)-2-methylcyclohexyl]oxy-3,9-dioxotridecoxy]methyl]-12-oxopentadecanoyl]-4-hydroxypyrrolidin-2-yl]methyl methyl phosphate
CID 167691475
[(2S,4R)-1-[15-[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]-14,14-bis[[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-12-oxopentadecanoyl]-4-hydroxypyrrolidin-2-yl]methyl methyl phosphate
CID 167635961
[(2S)-1-(6-aminohexanoyl)-4-[hydroxy-[[(2S,4R)-4-hydroxy-1-pentanoylpyrrolidin-2-yl]methoxy]phosphoryl]oxypyrrolidin-2-yl]methyl methyl hydrogen phosphate
CID 90393267

Frequently Asked Questions

What is the IUPAC name of hydroxy [(2S,4R)-4-hydroxy-1-(6-hydroxyhexanoyl)pyrrolidin-2-yl]methyl phosphate?
The IUPAC name of hydroxy [(2S,4R)-4-hydroxy-1-(6-hydroxyhexanoyl)pyrrolidin-2-yl]methyl phosphate (CID 176722805) is hydroxy [(2S,4R)-4-hydroxy-1-(6-hydroxyhexanoyl)pyrrolidin-2-yl]methyl phosphate.
What is the SMILES notation for hydroxy [(2S,4R)-4-hydroxy-1-(6-hydroxyhexanoyl)pyrrolidin-2-yl]methyl phosphate?
The canonical SMILES for hydroxy [(2S,4R)-4-hydroxy-1-(6-hydroxyhexanoyl)pyrrolidin-2-yl]methyl phosphate is O=C(CCCCCO)N1C[C@H](O)C[C@H]1COP(=O)([O-])OO.
What is the InChIKey of hydroxy [(2S,4R)-4-hydroxy-1-(6-hydroxyhexanoyl)pyrrolidin-2-yl]methyl phosphate?
The InChIKey is RBYNGPXUNDIOPU-VHSXEESVSA-M. The full InChI is InChI=1S/C11H22NO8P/c13-5-3-1-2-4-11(15)12-7-10(14)6-9(12)8-19-21(17,18)20-16/h9-10,13-14,16H,1-8H2,(H,17,18)/p-1/t9-,10+/m0/s1.
What are the key properties of hydroxy [(2S,4R)-4-hydroxy-1-(6-hydroxyhexanoyl)pyrrolidin-2-yl]methyl phosphate?
hydroxy [(2S,4R)-4-hydroxy-1-(6-hydroxyhexanoyl)pyrrolidin-2-yl]methyl phosphate has a molecular weight of 326.26 g/mol, XLogP of -0.52, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxy [(2S,4R)-4-hydroxy-1-(6-hydroxyhexanoyl)pyrrolidin-2-yl]methyl phosphate is sourced from PubChem (CID 176722805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).