[[(2R,5S)-3-hydroxy-5-methyloxolan-2-yl]methylamino]-[oxido(phosphonatooxy)phosphoryl]oxyphosphinate

C6H12NO11P3-4 — CID 59905576

IUPAC[[(2R,5S)-3-hydroxy-5-methyloxolan-2-yl]methylamino]-[oxido(phosphonatooxy)phosphoryl]oxyphosphinate
SMILESC[C@H]1CC(O)[C@@H](CNP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O1
InChIInChI=1S/C6H16NO11P3/c1-4-2-5(8)6(16-4)3-7-19(9,10)17-21(14,15)18-20(11,12)13/h4-6,8H,2-3H2,1H3,(H,14,15)(H2,7,9,10)(H2,11,12,13)/p-4/t4-,5?,6+/m0/s1
InChIKeyFSZBJTAWBIBMIP-NOWQFEBASA-J
MW367.08 g/mol
LogP-3.09
Rot. Bonds7

About [[(2R,5S)-3-hydroxy-5-methyloxolan-2-yl]methylamino]-[oxido(phosphonatooxy)phosphoryl]oxyphosphinate

[[(2R,5S)-3-hydroxy-5-methyloxolan-2-yl]methylamino]-[oxido(phosphonatooxy)phosphoryl]oxyphosphinate (PubChem CID 59905576) has the molecular formula C6H12NO11P3-4 and a molecular weight of 367.08 g/mol. Its IUPAC name is [[(2R,5S)-3-hydroxy-5-methyloxolan-2-yl]methylamino]-[oxido(phosphonatooxy)phosphoryl]oxyphosphinate.

Molecular Properties

Compound Name[[(2R,5S)-3-hydroxy-5-methyloxolan-2-yl]methylamino]-[oxido(phosphonatooxy)phosphoryl]oxyphosphinate
PubChem CID59905576
Molecular FormulaC6H12NO11P3-4
Molecular Weight367.08 g/mol
Exact Mass366.96
IUPAC Name[[(2R,5S)-3-hydroxy-5-methyloxolan-2-yl]methylamino]-[oxido(phosphonatooxy)phosphoryl]oxyphosphinate
SMILESC[C@H]1CC(O)[C@@H](CNP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O1
InChIInChI=1S/C6H16NO11P3/c1-4-2-5(8)6(16-4)3-7-19(9,10)17-21(14,15)18-20(11,12)13/h4-6,8H,2-3H2,1H3,(H,14,15)(H2,7,9,10)(H2,11,12,13)/p-4/t4-,5?,6+/m0/s1
InChIKeyFSZBJTAWBIBMIP-NOWQFEBASA-J
XLogP-3.09
TPSA203.40 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.08
LogP ≤ 5-3.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

N-[[(2R,5S)-3-hydroxy-5-methyloxolan-2-yl]methyl]-[hydroxy(phosphonooxy)phosphoryl]oxyphosphonamidic acid
CID 59905577
hydroxy-[[[[(2R,5S)-3-hydroxy-5-methyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]methyl]phosphinate
CID 159122969
(3-hydroxy-5-methyloxolan-2-yl)methyl dihydrogen phosphate
CID 23594182
(2R,3S)-2-ethyl-5-methyloxolan-3-ol
CID 174181244
(2S,3R,5R)-2-(hydroxymethyl)-5-methyloxolan-3-ol
CID 59795765
(2R)-2-(hydroxymethyl)-5-methyloxolan-3-ol
CID 88979913
[[[(2S,5S)-2-fluoro-3-hydroxy-5-methyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
CID 59905592
(2S,5R)-2-ethyl-5-methyloxolan-3-ol;hydrate
CID 91272276
(3S,5S)-2-(fluoromethyl)-5-methyloxolan-3-ol
CID 58758245
[(2R,5S)-5-methyl-2-(propan-2-yloxymethyl)oxolan-3-yl]oxy-[[(2R,5S)-5-methyl-3-propan-2-yloxyoxolan-2-yl]methylamino]phosphinate
CID 59991673
[[[(2R,5S)-2-(aminomethyl)-3-hydroxy-5-methyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
CID 59905522
CID 161264357
CID 161264357

Frequently Asked Questions

What is the IUPAC name of [[(2R,5S)-3-hydroxy-5-methyloxolan-2-yl]methylamino]-[oxido(phosphonatooxy)phosphoryl]oxyphosphinate?
The IUPAC name of [[(2R,5S)-3-hydroxy-5-methyloxolan-2-yl]methylamino]-[oxido(phosphonatooxy)phosphoryl]oxyphosphinate (CID 59905576) is [[(2R,5S)-3-hydroxy-5-methyloxolan-2-yl]methylamino]-[oxido(phosphonatooxy)phosphoryl]oxyphosphinate.
What is the SMILES notation for [[(2R,5S)-3-hydroxy-5-methyloxolan-2-yl]methylamino]-[oxido(phosphonatooxy)phosphoryl]oxyphosphinate?
The canonical SMILES for [[(2R,5S)-3-hydroxy-5-methyloxolan-2-yl]methylamino]-[oxido(phosphonatooxy)phosphoryl]oxyphosphinate is C[C@H]1CC(O)[C@@H](CNP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O1.
What is the InChIKey of [[(2R,5S)-3-hydroxy-5-methyloxolan-2-yl]methylamino]-[oxido(phosphonatooxy)phosphoryl]oxyphosphinate?
The InChIKey is FSZBJTAWBIBMIP-NOWQFEBASA-J. The full InChI is InChI=1S/C6H16NO11P3/c1-4-2-5(8)6(16-4)3-7-19(9,10)17-21(14,15)18-20(11,12)13/h4-6,8H,2-3H2,1H3,(H,14,15)(H2,7,9,10)(H2,11,12,13)/p-4/t4-,5?,6+/m0/s1.
What are the key properties of [[(2R,5S)-3-hydroxy-5-methyloxolan-2-yl]methylamino]-[oxido(phosphonatooxy)phosphoryl]oxyphosphinate?
[[(2R,5S)-3-hydroxy-5-methyloxolan-2-yl]methylamino]-[oxido(phosphonatooxy)phosphoryl]oxyphosphinate has a molecular weight of 367.08 g/mol, XLogP of -3.09, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,5S)-3-hydroxy-5-methyloxolan-2-yl]methylamino]-[oxido(phosphonatooxy)phosphoryl]oxyphosphinate is sourced from PubChem (CID 59905576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).