[2-(aminomethyl)-5-methyl-2-(propan-2-yloxymethyl)oxolan-3-yl] 1-(2-hydroxy-3-methyl-5-propan-2-yloxycyclopentyl)ethenyl phosphate

C21H39NO8P- — CID 22965019

IUPAC[2-(aminomethyl)-5-methyl-2-(propan-2-yloxymethyl)oxolan-3-yl] 1-(2-hydroxy-3-methyl-5-propan-2-yloxycyclopentyl)ethenyl phosphate
SMILESC=C(OP(=O)([O-])OC1CC(C)OC1(CN)COC(C)C)C1C(OC(C)C)CC(C)C1O
InChIInChI=1S/C21H40NO8P/c1-12(2)26-11-21(10-22)18(9-15(6)28-21)30-31(24,25)29-16(7)19-17(27-13(3)4)8-14(5)20(19)23/h12-15,17-20,23H,7-11,22H2,1-6H3,(H,24,25)/p-1
InChIKeyXLALEWLAXGLGKA-UHFFFAOYSA-M
MW464.52 g/mol
LogP2.11
Rot. Bonds11

About [2-(aminomethyl)-5-methyl-2-(propan-2-yloxymethyl)oxolan-3-yl] 1-(2-hydroxy-3-methyl-5-propan-2-yloxycyclopentyl)ethenyl phosphate

[2-(aminomethyl)-5-methyl-2-(propan-2-yloxymethyl)oxolan-3-yl] 1-(2-hydroxy-3-methyl-5-propan-2-yloxycyclopentyl)ethenyl phosphate (PubChem CID 22965019) has the molecular formula C21H39NO8P- and a molecular weight of 464.52 g/mol. Its IUPAC name is [2-(aminomethyl)-5-methyl-2-(propan-2-yloxymethyl)oxolan-3-yl] 1-(2-hydroxy-3-methyl-5-propan-2-yloxycyclopentyl)ethenyl phosphate.

Molecular Properties

Compound Name[2-(aminomethyl)-5-methyl-2-(propan-2-yloxymethyl)oxolan-3-yl] 1-(2-hydroxy-3-methyl-5-propan-2-yloxycyclopentyl)ethenyl phosphate
PubChem CID22965019
Molecular FormulaC21H39NO8P-
Molecular Weight464.52 g/mol
Exact Mass464.24
IUPAC Name[2-(aminomethyl)-5-methyl-2-(propan-2-yloxymethyl)oxolan-3-yl] 1-(2-hydroxy-3-methyl-5-propan-2-yloxycyclopentyl)ethenyl phosphate
SMILESC=C(OP(=O)([O-])OC1CC(C)OC1(CN)COC(C)C)C1C(OC(C)C)CC(C)C1O
InChIInChI=1S/C21H40NO8P/c1-12(2)26-11-21(10-22)18(9-15(6)28-21)30-31(24,25)29-16(7)19-17(27-13(3)4)8-14(5)20(19)23/h12-15,17-20,23H,7-11,22H2,1-6H3,(H,24,25)/p-1
InChIKeyXLALEWLAXGLGKA-UHFFFAOYSA-M
XLogP2.11
TPSA132.53 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.52
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[(2R,3R,5S)-2-(aminomethyl)-5-methyl-2-(propan-2-yloxymethyl)oxolan-3-yl] 1-[(2S,3R,5S)-5-methyl-3-propan-2-yloxyoxolan-2-yl]ethenyl phosphate;[(1R,2S,4R)-2-amino-4-methyl-2-(propan-2-yloxymethyl)cyclopentyl] 1-[(2S,3R,5S)-5-methyl-3-propan-2-yloxyoxolan-2-yl]ethenyl phosphate;[(1R,2R,4S)-3-amino-4-methyl-2-(propan-2-yloxymethyl)cyclopentyl] 1-[(2S,3R,5S)-5-methyl-3-propan-2-yloxyoxolan-2-yl]ethenyl phosphate;[(2R,3R,5S)-4-amino-5-methyl-2-(propan-2-yloxymethyl)oxolan-3-yl] 1-[(2S,3R,5S)-5-methyl-3-propan-2-yloxyoxolan-2-yl]ethenyl phosphate
CID 159625389
[hydroxy-[2-(hydroxymethyl)-5-methyl-2-(propan-2-yloxymethyl)oxolan-3-yl]oxyphosphoryl] 5-methyl-3-propan-2-yloxyoxolane-2-carboxylate
CID 22965107
[(1R,2R,4S)-2,3-dihydroxy-4-methyl-2-(propan-2-yloxymethyl)cyclopentyl] [(2S,3R,5S)-5-methyl-3-propan-2-yloxyoxolane-2-carbonyl] phosphate
CID 59063471
[2-hydroxy-5-methyl-2-(propan-2-yloxymethyl)oxolan-3-yl]oxy-[(5-methyl-3-propan-2-yloxyoxolan-2-yl)methylsulfanyl]phosphinate
CID 22965122
[(1R,2R,4S)-3-(hydroxymethyl)-4-methyl-2-(propan-2-yloxymethyl)cyclopentyl]oxy-[[(2S,3R,5S)-5-methyl-3-propan-2-yloxyoxolan-2-yl]methylsulfanyl]phosphinate;[(2R,3R,5S)-2-(hydroxymethyl)-5-methyl-2-(propan-2-yloxymethyl)oxolan-3-yl]oxy-[[(2S,3R,5S)-5-methyl-3-propan-2-yloxyoxolan-2-yl]methylsulfanyl]phosphinate;[(2R,3R,5S)-4-(hydroxymethyl)-5-methyl-3-propan-2-yloxyoxolan-2-yl]methoxy-[(2R,3R,5S)-5-methyl-2-(propan-2-yloxymethyl)oxolan-3-yl]sulfanylphosphinate;[(1S,3S,5R)-2-hydroxy-3-methyl-5-propan-2-yloxycyclopentyl]methoxy-[(2R,3R,5S)-5-methyl-2-(propan-2-yloxymethyl)oxolan-3-yl]sulfanylphosphinate;[(2R,3R,5S)-2-hydroxy-5-methyl-2-(propan-2-yloxymethyl)oxolan-3-yl]oxy-[[(2S,3R,5S)-5-methyl-3-propan-2-yloxyoxolan-2-yl]methylsulfanyl]phosphinate
CID 159686091
CID 59914599
CID 59914599
[(1R,2S,4S)-2-hydroxy-4-methyl-2-(propan-2-yloxymethyl)cyclopentyl] 1-[(2S,5S)-5-methyl-3-propan-2-yloxyoxolan-2-yl]ethenyl hydrogen phosphate
CID 59991644
[[[(2R,5S)-2-(aminomethyl)-3-hydroxy-5-methyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
CID 59905522
CID 158252173
CID 158252173
[(2R,5S)-4-hydroxy-5-methyl-2-(propan-2-yloxymethyl)oxolan-3-yl] [(2S,5S)-5-methyl-3-propan-2-yloxyoxolane-2-carbonyl] phosphate
CID 59905543
[(2R,3R,5S)-4-hydroxy-5-methyl-2-(propan-2-yloxymethyl)oxolan-3-yl] [(2S,5S)-5-methyl-3-propan-2-yloxyoxolane-2-carbonyl] phosphate
CID 59991690
[(1S,3S,5R)-2-hydroxy-3-methyl-5-propan-2-yloxycyclopentyl]methoxy-[(2R,3R,5S)-5-methyl-2-(propan-2-yloxymethyl)oxolan-3-yl]sulfanylphosphinate
CID 59914455

Frequently Asked Questions

What is the IUPAC name of [2-(aminomethyl)-5-methyl-2-(propan-2-yloxymethyl)oxolan-3-yl] 1-(2-hydroxy-3-methyl-5-propan-2-yloxycyclopentyl)ethenyl phosphate?
The IUPAC name of [2-(aminomethyl)-5-methyl-2-(propan-2-yloxymethyl)oxolan-3-yl] 1-(2-hydroxy-3-methyl-5-propan-2-yloxycyclopentyl)ethenyl phosphate (CID 22965019) is [2-(aminomethyl)-5-methyl-2-(propan-2-yloxymethyl)oxolan-3-yl] 1-(2-hydroxy-3-methyl-5-propan-2-yloxycyclopentyl)ethenyl phosphate.
What is the SMILES notation for [2-(aminomethyl)-5-methyl-2-(propan-2-yloxymethyl)oxolan-3-yl] 1-(2-hydroxy-3-methyl-5-propan-2-yloxycyclopentyl)ethenyl phosphate?
The canonical SMILES for [2-(aminomethyl)-5-methyl-2-(propan-2-yloxymethyl)oxolan-3-yl] 1-(2-hydroxy-3-methyl-5-propan-2-yloxycyclopentyl)ethenyl phosphate is C=C(OP(=O)([O-])OC1CC(C)OC1(CN)COC(C)C)C1C(OC(C)C)CC(C)C1O.
What is the InChIKey of [2-(aminomethyl)-5-methyl-2-(propan-2-yloxymethyl)oxolan-3-yl] 1-(2-hydroxy-3-methyl-5-propan-2-yloxycyclopentyl)ethenyl phosphate?
The InChIKey is XLALEWLAXGLGKA-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H40NO8P/c1-12(2)26-11-21(10-22)18(9-15(6)28-21)30-31(24,25)29-16(7)19-17(27-13(3)4)8-14(5)20(19)23/h12-15,17-20,23H,7-11,22H2,1-6H3,(H,24,25)/p-1.
What are the key properties of [2-(aminomethyl)-5-methyl-2-(propan-2-yloxymethyl)oxolan-3-yl] 1-(2-hydroxy-3-methyl-5-propan-2-yloxycyclopentyl)ethenyl phosphate?
[2-(aminomethyl)-5-methyl-2-(propan-2-yloxymethyl)oxolan-3-yl] 1-(2-hydroxy-3-methyl-5-propan-2-yloxycyclopentyl)ethenyl phosphate has a molecular weight of 464.52 g/mol, XLogP of 2.11, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(aminomethyl)-5-methyl-2-(propan-2-yloxymethyl)oxolan-3-yl] 1-(2-hydroxy-3-methyl-5-propan-2-yloxycyclopentyl)ethenyl phosphate is sourced from PubChem (CID 22965019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).