N-[[(2R,5S)-3-hydroxy-5-methyloxolan-2-yl]methyl]-[hydroxy(phosphonooxy)phosphoryl]oxyphosphonamidic acid

C6H16NO11P3 — CID 59905577

IUPACN-[[(2R,5S)-3-hydroxy-5-methyloxolan-2-yl]methyl]-[hydroxy(phosphonooxy)phosphoryl]oxyphosphonamidic acid
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)/t4-,5?,6+/m0/s1
InChIKeyFSZBJTAWBIBMIP-NOWQFEBASA-N
MW371.11 g/mol
LogP-0.56
Rot. Bonds7

About N-[[(2R,5S)-3-hydroxy-5-methyloxolan-2-yl]methyl]-[hydroxy(phosphonooxy)phosphoryl]oxyphosphonamidic acid

N-[[(2R,5S)-3-hydroxy-5-methyloxolan-2-yl]methyl]-[hydroxy(phosphonooxy)phosphoryl]oxyphosphonamidic acid (PubChem CID 59905577) has the molecular formula C6H16NO11P3 and a molecular weight of 371.11 g/mol. Its IUPAC name is N-[[(2R,5S)-3-hydroxy-5-methyloxolan-2-yl]methyl]-[hydroxy(phosphonooxy)phosphoryl]oxyphosphonamidic acid.

Molecular Properties

Compound NameN-[[(2R,5S)-3-hydroxy-5-methyloxolan-2-yl]methyl]-[hydroxy(phosphonooxy)phosphoryl]oxyphosphonamidic acid
PubChem CID59905577
Molecular FormulaC6H16NO11P3
Molecular Weight371.11 g/mol
Exact Mass370.99
IUPAC NameN-[[(2R,5S)-3-hydroxy-5-methyloxolan-2-yl]methyl]-[hydroxy(phosphonooxy)phosphoryl]oxyphosphonamidic acid
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)/t4-,5?,6+/m0/s1
InChIKeyFSZBJTAWBIBMIP-NOWQFEBASA-N
XLogP-0.56
TPSA192.08 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.11
LogP ≤ 5-0.56
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[[(2R,5S)-3-hydroxy-5-methyloxolan-2-yl]methylamino]-[oxido(phosphonatooxy)phosphoryl]oxyphosphinate
CID 59905576
(3-hydroxy-5-methyloxolan-2-yl)methyl dihydrogen phosphate
CID 23594182
[[(2R,5S)-5-ethyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 157081438
CID 59084172
CID 59084172
(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
hydroxy-[[[[(2R,5S)-3-hydroxy-5-methyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]methyl]phosphinate
CID 159122969
[11-azidoundecoxy(hydroxy)phosphoryl] [hydroxy-[hydroxy-[hydroxy-[hydroxy-[(3-hydroxy-5-methyloxolan-2-yl)methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl] hydrogen phosphate
CID 155648275
[10-azidodecoxy(hydroxy)phosphoryl] [hydroxy-[hydroxy-[hydroxy-[hydroxy-[[(2S,5R)-3-hydroxy-5-methyloxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl] hydrogen phosphate
CID 140846449
(2S,5R)-2-ethyl-5-methyloxolan-3-ol;hydrate
CID 91272276
CID 170843855
CID 170843855

Frequently Asked Questions

What is the IUPAC name of N-[[(2R,5S)-3-hydroxy-5-methyloxolan-2-yl]methyl]-[hydroxy(phosphonooxy)phosphoryl]oxyphosphonamidic acid?
The IUPAC name of N-[[(2R,5S)-3-hydroxy-5-methyloxolan-2-yl]methyl]-[hydroxy(phosphonooxy)phosphoryl]oxyphosphonamidic acid (CID 59905577) is N-[[(2R,5S)-3-hydroxy-5-methyloxolan-2-yl]methyl]-[hydroxy(phosphonooxy)phosphoryl]oxyphosphonamidic acid.
What is the SMILES notation for N-[[(2R,5S)-3-hydroxy-5-methyloxolan-2-yl]methyl]-[hydroxy(phosphonooxy)phosphoryl]oxyphosphonamidic acid?
The canonical SMILES for N-[[(2R,5S)-3-hydroxy-5-methyloxolan-2-yl]methyl]-[hydroxy(phosphonooxy)phosphoryl]oxyphosphonamidic acid is C[C@H]1CC(O)[C@@H](CNP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1.
What is the InChIKey of N-[[(2R,5S)-3-hydroxy-5-methyloxolan-2-yl]methyl]-[hydroxy(phosphonooxy)phosphoryl]oxyphosphonamidic acid?
The InChIKey is FSZBJTAWBIBMIP-NOWQFEBASA-N. 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)/t4-,5?,6+/m0/s1.
What are the key properties of N-[[(2R,5S)-3-hydroxy-5-methyloxolan-2-yl]methyl]-[hydroxy(phosphonooxy)phosphoryl]oxyphosphonamidic acid?
N-[[(2R,5S)-3-hydroxy-5-methyloxolan-2-yl]methyl]-[hydroxy(phosphonooxy)phosphoryl]oxyphosphonamidic acid has a molecular weight of 371.11 g/mol, XLogP of -0.56, 7 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,5S)-3-hydroxy-5-methyloxolan-2-yl]methyl]-[hydroxy(phosphonooxy)phosphoryl]oxyphosphonamidic acid is sourced from PubChem (CID 59905577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).