[[(2R,4S,5S)-4-(4,5-dimethyltriazol-1-yl)-3-hydroxy-5-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(methoxy)phosphoryl] hydrogen phosphate

C11H22N3O12P3 — CID 164962942

IUPAC[[(2R,4S,5S)-4-(4,5-dimethyltriazol-1-yl)-3-hydroxy-5-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(methoxy)phosphoryl] hydrogen phosphate
SMILESCOP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](C)[C@@H](n2nnc(C)c2C)C1O
InChIInChI=1S/C11H22N3O12P3/c1-6-7(2)14(13-12-6)10-8(3)24-9(11(10)15)5-23-28(18,19)26-29(20,21)25-27(16,17)22-4/h8-11,15H,5H2,1-4H3,(H,16,17)(H,18,19)(H,20,21)/t8-,9+,10+,11?/m0/s1
InChIKeyOKHSMUZHBAGLTB-JSBCTHHUSA-N
MW481.23 g/mol
LogP0.58
Rot. Bonds9

About [[(2R,4S,5S)-4-(4,5-dimethyltriazol-1-yl)-3-hydroxy-5-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(methoxy)phosphoryl] hydrogen phosphate

[[(2R,4S,5S)-4-(4,5-dimethyltriazol-1-yl)-3-hydroxy-5-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(methoxy)phosphoryl] hydrogen phosphate (PubChem CID 164962942) has the molecular formula C11H22N3O12P3 and a molecular weight of 481.23 g/mol. Its IUPAC name is [[(2R,4S,5S)-4-(4,5-dimethyltriazol-1-yl)-3-hydroxy-5-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(methoxy)phosphoryl] hydrogen phosphate.

Molecular Properties

Compound Name[[(2R,4S,5S)-4-(4,5-dimethyltriazol-1-yl)-3-hydroxy-5-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(methoxy)phosphoryl] hydrogen phosphate
PubChem CID164962942
Molecular FormulaC11H22N3O12P3
Molecular Weight481.23 g/mol
Exact Mass481.04
IUPAC Name[[(2R,4S,5S)-4-(4,5-dimethyltriazol-1-yl)-3-hydroxy-5-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(methoxy)phosphoryl] hydrogen phosphate
SMILESCOP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](C)[C@@H](n2nnc(C)c2C)C1O
InChIInChI=1S/C11H22N3O12P3/c1-6-7(2)14(13-12-6)10-8(3)24-9(11(10)15)5-23-28(18,19)26-29(20,21)25-27(16,17)22-4/h8-11,15H,5H2,1-4H3,(H,16,17)(H,18,19)(H,20,21)/t8-,9+,10+,11?/m0/s1
InChIKeyOKHSMUZHBAGLTB-JSBCTHHUSA-N
XLogP0.58
TPSA208.99 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.23
LogP ≤ 50.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

[[(2R,4S,5S)-3,4-dihydroxy-5-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(methoxy)phosphoryl] hydrogen phosphate
CID 164962940
[hydroxy-[hydroxy-[[(2R,3R,5S)-3-hydroxy-4,5-dimethyloxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxy-methylphosphinic acid
CID 160945376
[[[(2R,3S,5S)-4-dimethylphosphoryloxy-3-hydroxy-5-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-methylphosphinic acid
CID 118562740
sodium [[5-(5-amino-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 135422045
[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(methoxy)phosphoryl] hydrogen phosphate
CID 139335752
[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(methoxy)phosphoryl] hydrogen phosphate
CID 58364912
[(2R,3S,4R)-3,4-dihydroxy-5-methyloxolan-2-yl]methyl dihydrogen phosphate
CID 166808827
dihydroxyphosphanyl [[5-(7-ethyltriazolo[4,5-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
CID 123760672
4-[1-[3-[hydroxy-[hydroxy-[hydroxy-[[(2R,5S)-3-hydroxy-5-methyloxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxypropyl]triazol-4-yl]butyl methyl hydrogen phosphate
CID 148804761
[[(2R,4S,5R)-3,4-dihydroxy-5-[5-[(4-methyltriazol-1-yl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 122543245
[[(2R,3S,4R,5S)-5-(1,6-dimethyl-2,4-dioxopyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 172685038
[hydroxy-[[(2R,3S,4R,5S)-3-hydroxy-4,5-dimethyloxolan-2-yl]methoxy]phosphinothioyl] phosphono hydrogen phosphate
CID 59408115

Frequently Asked Questions

What is the IUPAC name of [[(2R,4S,5S)-4-(4,5-dimethyltriazol-1-yl)-3-hydroxy-5-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(methoxy)phosphoryl] hydrogen phosphate?
The IUPAC name of [[(2R,4S,5S)-4-(4,5-dimethyltriazol-1-yl)-3-hydroxy-5-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(methoxy)phosphoryl] hydrogen phosphate (CID 164962942) is [[(2R,4S,5S)-4-(4,5-dimethyltriazol-1-yl)-3-hydroxy-5-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(methoxy)phosphoryl] hydrogen phosphate.
What is the SMILES notation for [[(2R,4S,5S)-4-(4,5-dimethyltriazol-1-yl)-3-hydroxy-5-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(methoxy)phosphoryl] hydrogen phosphate?
The canonical SMILES for [[(2R,4S,5S)-4-(4,5-dimethyltriazol-1-yl)-3-hydroxy-5-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(methoxy)phosphoryl] hydrogen phosphate is COP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](C)[C@@H](n2nnc(C)c2C)C1O.
What is the InChIKey of [[(2R,4S,5S)-4-(4,5-dimethyltriazol-1-yl)-3-hydroxy-5-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(methoxy)phosphoryl] hydrogen phosphate?
The InChIKey is OKHSMUZHBAGLTB-JSBCTHHUSA-N. The full InChI is InChI=1S/C11H22N3O12P3/c1-6-7(2)14(13-12-6)10-8(3)24-9(11(10)15)5-23-28(18,19)26-29(20,21)25-27(16,17)22-4/h8-11,15H,5H2,1-4H3,(H,16,17)(H,18,19)(H,20,21)/t8-,9+,10+,11?/m0/s1.
What are the key properties of [[(2R,4S,5S)-4-(4,5-dimethyltriazol-1-yl)-3-hydroxy-5-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(methoxy)phosphoryl] hydrogen phosphate?
[[(2R,4S,5S)-4-(4,5-dimethyltriazol-1-yl)-3-hydroxy-5-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(methoxy)phosphoryl] hydrogen phosphate has a molecular weight of 481.23 g/mol, XLogP of 0.58, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,4S,5S)-4-(4,5-dimethyltriazol-1-yl)-3-hydroxy-5-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(methoxy)phosphoryl] hydrogen phosphate is sourced from PubChem (CID 164962942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).