bis(2-cyanoethyl) [(2R,3S,4R,5R)-3,4-dihydroxy-5-pent-4-enoxyoxolan-2-yl]methyl phosphate

C16H25N2O8P — CID 10927580

IUPACbis(2-cyanoethyl) [(2R,3S,4R,5R)-3,4-dihydroxy-5-pent-4-enoxyoxolan-2-yl]methyl phosphate
SMILESC=CCCCO[C@@H]1O[C@H](COP(=O)(OCCC#N)OCCC#N)[C@@H](O)[C@H]1O
InChIInChI=1S/C16H25N2O8P/c1-2-3-4-9-22-16-15(20)14(19)13(26-16)12-25-27(21,23-10-5-7-17)24-11-6-8-18/h2,13-16,19-20H,1,3-6,9-12H2/t13-,14-,15-,16-/m1/s1
InChIKeyLMSFXFKDEYTHHG-KLHDSHLOSA-N
MW404.36 g/mol
LogP1.40
Rot. Bonds14

About bis(2-cyanoethyl) [(2R,3S,4R,5R)-3,4-dihydroxy-5-pent-4-enoxyoxolan-2-yl]methyl phosphate

bis(2-cyanoethyl) [(2R,3S,4R,5R)-3,4-dihydroxy-5-pent-4-enoxyoxolan-2-yl]methyl phosphate (PubChem CID 10927580) has the molecular formula C16H25N2O8P and a molecular weight of 404.36 g/mol. Its IUPAC name is bis(2-cyanoethyl) [(2R,3S,4R,5R)-3,4-dihydroxy-5-pent-4-enoxyoxolan-2-yl]methyl phosphate.

Molecular Properties

Compound Namebis(2-cyanoethyl) [(2R,3S,4R,5R)-3,4-dihydroxy-5-pent-4-enoxyoxolan-2-yl]methyl phosphate
PubChem CID10927580
Molecular FormulaC16H25N2O8P
Molecular Weight404.36 g/mol
Exact Mass404.13
IUPAC Namebis(2-cyanoethyl) [(2R,3S,4R,5R)-3,4-dihydroxy-5-pent-4-enoxyoxolan-2-yl]methyl phosphate
SMILESC=CCCCO[C@@H]1O[C@H](COP(=O)(OCCC#N)OCCC#N)[C@@H](O)[C@H]1O
InChIInChI=1S/C16H25N2O8P/c1-2-3-4-9-22-16-15(20)14(19)13(26-16)12-25-27(21,23-10-5-7-17)24-11-6-8-18/h2,13-16,19-20H,1,3-6,9-12H2/t13-,14-,15-,16-/m1/s1
InChIKeyLMSFXFKDEYTHHG-KLHDSHLOSA-N
XLogP1.40
TPSA151.26 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.36
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S,4S,5R)-2-[[(2R,3S,4S,5S)-3,4-dihydroxy-5-pent-4-enoxyoxolan-2-yl]methoxy]-5-(hydroxymethyl)oxolane-3,4-diol
CID 56683097
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-undec-10-enoxyoxan-2-yl]methyl hydrogen sulfate
CID 10645361
(2R,3R,4S,5R)-2-methyl-6-pent-4-enoxyoxane-3,4,5-triol
CID 121217017
5-[(2S,4S,5R)-3,4,5-tribenzoyloxy-6-[bis(2-cyanoethoxy)phosphoryloxymethyl]oxan-2-yl]oxypentanoic acid
CID 121429508
[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-2-yl]methyl dihydrogen phosphate
CID 91858270
2-cyanoethyl diethyl phosphate
CID 54310763
(2R,3R,4R,5R)-5-azido-2-(hydroxymethyl)-6-pent-4-enoxyoxane-3,4-diol
CID 134878515
(2R,3R,4S,5R)-2-(hydroxymethyl)-6-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-prop-2-enoxyoxan-2-yl]methoxy]oxane-3,4,5-triol
CID 101264111
(2R,3R,4S,5R)-2-(hydroxymethyl)-6-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-prop-2-enoxyoxan-2-yl]methoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol
CID 101264112
(2S,4R,5R)-2-pent-4-enoxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxane-3,5-diol
CID 172642128
diphenyl [(2R,3S,4S,5S)-3,4,5-trihydroxy-6-(2-phenylethoxy)oxan-2-yl]methyl phosphate
CID 20688928
[(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5S,6R)-6-[[(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5S,6R)-6-[dec-9-enoxy(hydroxy)phosphoryl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy-hydroxyphosphoryl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl [(2R,3S,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] hydrogen phosphate
CID 10582380

Frequently Asked Questions

What is the IUPAC name of bis(2-cyanoethyl) [(2R,3S,4R,5R)-3,4-dihydroxy-5-pent-4-enoxyoxolan-2-yl]methyl phosphate?
The IUPAC name of bis(2-cyanoethyl) [(2R,3S,4R,5R)-3,4-dihydroxy-5-pent-4-enoxyoxolan-2-yl]methyl phosphate (CID 10927580) is bis(2-cyanoethyl) [(2R,3S,4R,5R)-3,4-dihydroxy-5-pent-4-enoxyoxolan-2-yl]methyl phosphate.
What is the SMILES notation for bis(2-cyanoethyl) [(2R,3S,4R,5R)-3,4-dihydroxy-5-pent-4-enoxyoxolan-2-yl]methyl phosphate?
The canonical SMILES for bis(2-cyanoethyl) [(2R,3S,4R,5R)-3,4-dihydroxy-5-pent-4-enoxyoxolan-2-yl]methyl phosphate is C=CCCCO[C@@H]1O[C@H](COP(=O)(OCCC#N)OCCC#N)[C@@H](O)[C@H]1O.
What is the InChIKey of bis(2-cyanoethyl) [(2R,3S,4R,5R)-3,4-dihydroxy-5-pent-4-enoxyoxolan-2-yl]methyl phosphate?
The InChIKey is LMSFXFKDEYTHHG-KLHDSHLOSA-N. The full InChI is InChI=1S/C16H25N2O8P/c1-2-3-4-9-22-16-15(20)14(19)13(26-16)12-25-27(21,23-10-5-7-17)24-11-6-8-18/h2,13-16,19-20H,1,3-6,9-12H2/t13-,14-,15-,16-/m1/s1.
What are the key properties of bis(2-cyanoethyl) [(2R,3S,4R,5R)-3,4-dihydroxy-5-pent-4-enoxyoxolan-2-yl]methyl phosphate?
bis(2-cyanoethyl) [(2R,3S,4R,5R)-3,4-dihydroxy-5-pent-4-enoxyoxolan-2-yl]methyl phosphate has a molecular weight of 404.36 g/mol, XLogP of 1.40, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-cyanoethyl) [(2R,3S,4R,5R)-3,4-dihydroxy-5-pent-4-enoxyoxolan-2-yl]methyl phosphate is sourced from PubChem (CID 10927580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).