[(2R,3R,5S)-3-[[(2R,3R,5S)-3-hydroxy-4,5-dimethyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-4,5-dimethyloxolan-2-yl]methyl [(2R,3R,5S)-2-(hydroxymethyl)-4,5-dimethyloxolan-3-yl] phosphate

C21H38O13P2-2 — CID 59154052

IUPAC[(2R,3R,5S)-3-[[(2R,3R,5S)-3-hydroxy-4,5-dimethyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-4,5-dimethyloxolan-2-yl]methyl [(2R,3R,5S)-2-(hydroxymethyl)-4,5-dimethyloxolan-3-yl] phosphate
SMILESCC1[C@H](C)O[C@H](COP(=O)([O-])O[C@@H]2C(C)[C@H](C)O[C@@H]2COP(=O)([O-])O[C@@H]2C(C)[C@H](C)O[C@@H]2CO)[C@@H]1O
InChIInChI=1S/C21H40O13P2/c1-10-13(4)31-17(19(10)23)8-28-35(24,25)34-21-12(3)15(6)32-18(21)9-29-36(26,27)33-20-11(2)14(5)30-16(20)7-22/h10-23H,7-9H2,1-6H3,(H,24,25)(H,26,27)/p-2/t10?,11?,12?,13-,14-,15-,16+,17+,18+,19+,20+,21+/m0/s1
InChIKeyKHLDEHVETSTVJT-PALYULJMSA-L
MW560.47 g/mol
LogP0.35
Rot. Bonds11

About [(2R,3R,5S)-3-[[(2R,3R,5S)-3-hydroxy-4,5-dimethyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-4,5-dimethyloxolan-2-yl]methyl [(2R,3R,5S)-2-(hydroxymethyl)-4,5-dimethyloxolan-3-yl] phosphate

[(2R,3R,5S)-3-[[(2R,3R,5S)-3-hydroxy-4,5-dimethyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-4,5-dimethyloxolan-2-yl]methyl [(2R,3R,5S)-2-(hydroxymethyl)-4,5-dimethyloxolan-3-yl] phosphate (PubChem CID 59154052) has the molecular formula C21H38O13P2-2 and a molecular weight of 560.47 g/mol. Its IUPAC name is [(2R,3R,5S)-3-[[(2R,3R,5S)-3-hydroxy-4,5-dimethyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-4,5-dimethyloxolan-2-yl]methyl [(2R,3R,5S)-2-(hydroxymethyl)-4,5-dimethyloxolan-3-yl] phosphate.

Molecular Properties

Compound Name[(2R,3R,5S)-3-[[(2R,3R,5S)-3-hydroxy-4,5-dimethyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-4,5-dimethyloxolan-2-yl]methyl [(2R,3R,5S)-2-(hydroxymethyl)-4,5-dimethyloxolan-3-yl] phosphate
PubChem CID59154052
Molecular FormulaC21H38O13P2-2
Molecular Weight560.47 g/mol
Exact Mass560.18
IUPAC Name[(2R,3R,5S)-3-[[(2R,3R,5S)-3-hydroxy-4,5-dimethyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-4,5-dimethyloxolan-2-yl]methyl [(2R,3R,5S)-2-(hydroxymethyl)-4,5-dimethyloxolan-3-yl] phosphate
SMILESCC1[C@H](C)O[C@H](COP(=O)([O-])O[C@@H]2C(C)[C@H](C)O[C@@H]2COP(=O)([O-])O[C@@H]2C(C)[C@H](C)O[C@@H]2CO)[C@@H]1O
InChIInChI=1S/C21H40O13P2/c1-10-13(4)31-17(19(10)23)8-28-35(24,25)34-21-12(3)15(6)32-18(21)9-29-36(26,27)33-20-11(2)14(5)30-16(20)7-22/h10-23H,7-9H2,1-6H3,(H,24,25)(H,26,27)/p-2/t10?,11?,12?,13-,14-,15-,16+,17+,18+,19+,20+,21+/m0/s1
InChIKeyKHLDEHVETSTVJT-PALYULJMSA-L
XLogP0.35
TPSA185.33 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.47
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [(2R,3R,5S)-3-[[(2R,3R,5S)-3-hydroxy-4,5-dimethyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-4,5-dimethyloxolan-2-yl]methyl [(2R,3R,5S)-2-(hydroxymethyl)-4,5-dimethyloxolan-3-yl] phosphate with MolForge

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Related Compounds

[(2R,3S,4S,5S)-2-(dihydroxyphosphinothioyloxymethyl)-4,5-dimethyloxolan-3-yl] [(2R,3S,4R,5S)-3-hydroxy-4,5-dimethyloxolan-2-yl]methyl hydrogen phosphate
CID 59408121
[(2R,3S,4S,5S)-3-[[(2R,3S,4S,5S)-3-methoxy-4,5-dimethyloxolan-2-yl]methoxy-methylphosphinothioyl]oxy-4,5-dimethyloxolan-2-yl]methanol
CID 59408106
(2R,3R)-2-[[hydroxy-[(2R,3R,5S)-2-(hydroxymethyl)-4,5-dimethyloxolan-3-yl]oxyphosphinothioyl]oxymethyl]oxolane-3,4-diol
CID 158822148
[hydroxy-[hydroxy-[[(2R,3R,5S)-3-hydroxy-4,5-dimethyloxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxy-methylphosphinic acid
CID 160945376
[(2R,3S,4R)-3,4-dihydroxy-5-methyloxolan-2-yl]methyl dihydrogen phosphate
CID 166808827
(3R,4R)-2-(hydroxymethyl)-5,6-dimethyloxane-3,4-diol
CID 121426281
(2R,3S,4S,5S)-2-(hydroxymethyl)-5,6-dimethyloxane-3,4-diol
CID 122527518
(2R,3R,5R)-2-[[(3R,5R,6S)-3,4-dihydroxy-5,6-dimethyloxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 58183858
[hydroxy-[[(2R,3S,4R,5S)-3-hydroxy-4,5-dimethyloxolan-2-yl]methoxy]phosphinothioyl] phosphono hydrogen phosphate
CID 59408115
2-(hydroxymethyl)-3,5,6-trimethyloxan-4-ol
CID 22983061
ethane;2-(hydroxymethyl)-5,6-dimethyloxane-3,4-diol
CID 144927729
[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl phosphate
CID 86289748

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,5S)-3-[[(2R,3R,5S)-3-hydroxy-4,5-dimethyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-4,5-dimethyloxolan-2-yl]methyl [(2R,3R,5S)-2-(hydroxymethyl)-4,5-dimethyloxolan-3-yl] phosphate?
The IUPAC name of [(2R,3R,5S)-3-[[(2R,3R,5S)-3-hydroxy-4,5-dimethyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-4,5-dimethyloxolan-2-yl]methyl [(2R,3R,5S)-2-(hydroxymethyl)-4,5-dimethyloxolan-3-yl] phosphate (CID 59154052) is [(2R,3R,5S)-3-[[(2R,3R,5S)-3-hydroxy-4,5-dimethyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-4,5-dimethyloxolan-2-yl]methyl [(2R,3R,5S)-2-(hydroxymethyl)-4,5-dimethyloxolan-3-yl] phosphate.
What is the SMILES notation for [(2R,3R,5S)-3-[[(2R,3R,5S)-3-hydroxy-4,5-dimethyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-4,5-dimethyloxolan-2-yl]methyl [(2R,3R,5S)-2-(hydroxymethyl)-4,5-dimethyloxolan-3-yl] phosphate?
The canonical SMILES for [(2R,3R,5S)-3-[[(2R,3R,5S)-3-hydroxy-4,5-dimethyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-4,5-dimethyloxolan-2-yl]methyl [(2R,3R,5S)-2-(hydroxymethyl)-4,5-dimethyloxolan-3-yl] phosphate is CC1[C@H](C)O[C@H](COP(=O)([O-])O[C@@H]2C(C)[C@H](C)O[C@@H]2COP(=O)([O-])O[C@@H]2C(C)[C@H](C)O[C@@H]2CO)[C@@H]1O.
What is the InChIKey of [(2R,3R,5S)-3-[[(2R,3R,5S)-3-hydroxy-4,5-dimethyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-4,5-dimethyloxolan-2-yl]methyl [(2R,3R,5S)-2-(hydroxymethyl)-4,5-dimethyloxolan-3-yl] phosphate?
The InChIKey is KHLDEHVETSTVJT-PALYULJMSA-L. The full InChI is InChI=1S/C21H40O13P2/c1-10-13(4)31-17(19(10)23)8-28-35(24,25)34-21-12(3)15(6)32-18(21)9-29-36(26,27)33-20-11(2)14(5)30-16(20)7-22/h10-23H,7-9H2,1-6H3,(H,24,25)(H,26,27)/p-2/t10?,11?,12?,13-,14-,15-,16+,17+,18+,19+,20+,21+/m0/s1.
What are the key properties of [(2R,3R,5S)-3-[[(2R,3R,5S)-3-hydroxy-4,5-dimethyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-4,5-dimethyloxolan-2-yl]methyl [(2R,3R,5S)-2-(hydroxymethyl)-4,5-dimethyloxolan-3-yl] phosphate?
[(2R,3R,5S)-3-[[(2R,3R,5S)-3-hydroxy-4,5-dimethyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-4,5-dimethyloxolan-2-yl]methyl [(2R,3R,5S)-2-(hydroxymethyl)-4,5-dimethyloxolan-3-yl] phosphate has a molecular weight of 560.47 g/mol, XLogP of 0.35, 11 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,5S)-3-[[(2R,3R,5S)-3-hydroxy-4,5-dimethyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-4,5-dimethyloxolan-2-yl]methyl [(2R,3R,5S)-2-(hydroxymethyl)-4,5-dimethyloxolan-3-yl] phosphate is sourced from PubChem (CID 59154052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).