[(1R,2R,4S)-3-(hydroxymethyl)-4-methyl-2-(propan-2-yloxymethyl)cyclopentyl] [(2S,3R,5S)-5-methyl-3-propan-2-yloxyoxolane-2-carbonyl] phosphate

C20H36O9P- — CID 59914500

IUPAC[(1R,2R,4S)-3-(hydroxymethyl)-4-methyl-2-(propan-2-yloxymethyl)cyclopentyl] [(2S,3R,5S)-5-methyl-3-propan-2-yloxyoxolane-2-carbonyl] phosphate
SMILESCC(C)OC[C@H]1C(CO)[C@@H](C)C[C@H]1OP(=O)([O-])OC(=O)[C@H]1O[C@@H](C)C[C@H]1OC(C)C
InChIInChI=1S/C20H37O9P/c1-11(2)25-10-16-15(9-21)13(5)7-17(16)28-30(23,24)29-20(22)19-18(26-12(3)4)8-14(6)27-19/h11-19,21H,7-10H2,1-6H3,(H,23,24)/p-1/t13-,14-,15?,16-,17+,18+,19-/m0/s1
InChIKeyLEYUFOUQTLRUIQ-PIXQMZKJSA-M
MW451.47 g/mol
LogP2.04
Rot. Bonds10

About [(1R,2R,4S)-3-(hydroxymethyl)-4-methyl-2-(propan-2-yloxymethyl)cyclopentyl] [(2S,3R,5S)-5-methyl-3-propan-2-yloxyoxolane-2-carbonyl] phosphate

[(1R,2R,4S)-3-(hydroxymethyl)-4-methyl-2-(propan-2-yloxymethyl)cyclopentyl] [(2S,3R,5S)-5-methyl-3-propan-2-yloxyoxolane-2-carbonyl] phosphate (PubChem CID 59914500) has the molecular formula C20H36O9P- and a molecular weight of 451.47 g/mol. Its IUPAC name is [(1R,2R,4S)-3-(hydroxymethyl)-4-methyl-2-(propan-2-yloxymethyl)cyclopentyl] [(2S,3R,5S)-5-methyl-3-propan-2-yloxyoxolane-2-carbonyl] phosphate.

Molecular Properties

Compound Name[(1R,2R,4S)-3-(hydroxymethyl)-4-methyl-2-(propan-2-yloxymethyl)cyclopentyl] [(2S,3R,5S)-5-methyl-3-propan-2-yloxyoxolane-2-carbonyl] phosphate
PubChem CID59914500
Molecular FormulaC20H36O9P-
Molecular Weight451.47 g/mol
Exact Mass451.21
IUPAC Name[(1R,2R,4S)-3-(hydroxymethyl)-4-methyl-2-(propan-2-yloxymethyl)cyclopentyl] [(2S,3R,5S)-5-methyl-3-propan-2-yloxyoxolane-2-carbonyl] phosphate
SMILESCC(C)OC[C@H]1C(CO)[C@@H](C)C[C@H]1OP(=O)([O-])OC(=O)[C@H]1O[C@@H](C)C[C@H]1OC(C)C
InChIInChI=1S/C20H37O9P/c1-11(2)25-10-16-15(9-21)13(5)7-17(16)28-30(23,24)29-20(22)19-18(26-12(3)4)8-14(6)27-19/h11-19,21H,7-10H2,1-6H3,(H,23,24)/p-1/t13-,14-,15?,16-,17+,18+,19-/m0/s1
InChIKeyLEYUFOUQTLRUIQ-PIXQMZKJSA-M
XLogP2.04
TPSA123.58 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.47
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4S)-3-(hydroxymethyl)-4-methyl-2-(propan-2-yloxymethyl)cyclopentyl] [(2S,3R,5S)-5-methyl-3-propan-2-yloxyoxolane-2-carbonyl] phosphate?
The IUPAC name of [(1R,2R,4S)-3-(hydroxymethyl)-4-methyl-2-(propan-2-yloxymethyl)cyclopentyl] [(2S,3R,5S)-5-methyl-3-propan-2-yloxyoxolane-2-carbonyl] phosphate (CID 59914500) is [(1R,2R,4S)-3-(hydroxymethyl)-4-methyl-2-(propan-2-yloxymethyl)cyclopentyl] [(2S,3R,5S)-5-methyl-3-propan-2-yloxyoxolane-2-carbonyl] phosphate.
What is the SMILES notation for [(1R,2R,4S)-3-(hydroxymethyl)-4-methyl-2-(propan-2-yloxymethyl)cyclopentyl] [(2S,3R,5S)-5-methyl-3-propan-2-yloxyoxolane-2-carbonyl] phosphate?
The canonical SMILES for [(1R,2R,4S)-3-(hydroxymethyl)-4-methyl-2-(propan-2-yloxymethyl)cyclopentyl] [(2S,3R,5S)-5-methyl-3-propan-2-yloxyoxolane-2-carbonyl] phosphate is CC(C)OC[C@H]1C(CO)[C@@H](C)C[C@H]1OP(=O)([O-])OC(=O)[C@H]1O[C@@H](C)C[C@H]1OC(C)C.
What is the InChIKey of [(1R,2R,4S)-3-(hydroxymethyl)-4-methyl-2-(propan-2-yloxymethyl)cyclopentyl] [(2S,3R,5S)-5-methyl-3-propan-2-yloxyoxolane-2-carbonyl] phosphate?
The InChIKey is LEYUFOUQTLRUIQ-PIXQMZKJSA-M. The full InChI is InChI=1S/C20H37O9P/c1-11(2)25-10-16-15(9-21)13(5)7-17(16)28-30(23,24)29-20(22)19-18(26-12(3)4)8-14(6)27-19/h11-19,21H,7-10H2,1-6H3,(H,23,24)/p-1/t13-,14-,15?,16-,17+,18+,19-/m0/s1.
What are the key properties of [(1R,2R,4S)-3-(hydroxymethyl)-4-methyl-2-(propan-2-yloxymethyl)cyclopentyl] [(2S,3R,5S)-5-methyl-3-propan-2-yloxyoxolane-2-carbonyl] phosphate?
[(1R,2R,4S)-3-(hydroxymethyl)-4-methyl-2-(propan-2-yloxymethyl)cyclopentyl] [(2S,3R,5S)-5-methyl-3-propan-2-yloxyoxolane-2-carbonyl] phosphate has a molecular weight of 451.47 g/mol, XLogP of 2.04, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,4S)-3-(hydroxymethyl)-4-methyl-2-(propan-2-yloxymethyl)cyclopentyl] [(2S,3R,5S)-5-methyl-3-propan-2-yloxyoxolane-2-carbonyl] phosphate is sourced from PubChem (CID 59914500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).