(3S,4R,5S)-2-[(E,2S,3R)-2-(aminophosphanylideneamino)-3-hydroxyhex-4-enoxy]-5-[(3S,4S,5R)-3-hydroxy-6-(hydroxymethyl)-4,5-dimethyloxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4-diol

C20H37N2O10P — CID 167654067

IUPAC(3S,4R,5S)-2-[(E,2S,3R)-2-(aminophosphanylideneamino)-3-hydroxyhex-4-enoxy]-5-[(3S,4S,5R)-3-hydroxy-6-(hydroxymethyl)-4,5-dimethyloxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4-diol
SMILESC/C=C/[C@@H](O)[C@H](COC1OC(CO)[C@@H](OC2OC(CO)[C@H](C)[C@H](C)[C@@H]2O)[C@H](O)[C@@H]1O)/N=P/N
InChIInChI=1S/C20H37N2O10P/c1-4-5-12(25)11(22-33-21)8-29-19-17(28)16(27)18(14(7-24)31-19)32-20-15(26)10(3)9(2)13(6-23)30-20/h4-5,9-20,23-28H,6-8H2,1-3H3,(H2,21,22)/b5-4+/t9-,10+,11+,12-,13?,14?,15+,16-,17+,18-,19?,20?/m1/s1
InChIKeyGTCGWURETVVBQA-JDNRUWGTSA-N
MW496.49 g/mol
LogP-1.51
Rot. Bonds10

About (3S,4R,5S)-2-[(E,2S,3R)-2-(aminophosphanylideneamino)-3-hydroxyhex-4-enoxy]-5-[(3S,4S,5R)-3-hydroxy-6-(hydroxymethyl)-4,5-dimethyloxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4-diol

(3S,4R,5S)-2-[(E,2S,3R)-2-(aminophosphanylideneamino)-3-hydroxyhex-4-enoxy]-5-[(3S,4S,5R)-3-hydroxy-6-(hydroxymethyl)-4,5-dimethyloxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4-diol (PubChem CID 167654067) has the molecular formula C20H37N2O10P and a molecular weight of 496.49 g/mol. Its IUPAC name is (3S,4R,5S)-2-[(E,2S,3R)-2-(aminophosphanylideneamino)-3-hydroxyhex-4-enoxy]-5-[(3S,4S,5R)-3-hydroxy-6-(hydroxymethyl)-4,5-dimethyloxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4-diol.

Molecular Properties

Compound Name(3S,4R,5S)-2-[(E,2S,3R)-2-(aminophosphanylideneamino)-3-hydroxyhex-4-enoxy]-5-[(3S,4S,5R)-3-hydroxy-6-(hydroxymethyl)-4,5-dimethyloxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4-diol
PubChem CID167654067
Molecular FormulaC20H37N2O10P
Molecular Weight496.49 g/mol
Exact Mass496.22
IUPAC Name(3S,4R,5S)-2-[(E,2S,3R)-2-(aminophosphanylideneamino)-3-hydroxyhex-4-enoxy]-5-[(3S,4S,5R)-3-hydroxy-6-(hydroxymethyl)-4,5-dimethyloxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4-diol
SMILESC/C=C/[C@@H](O)[C@H](COC1OC(CO)[C@@H](OC2OC(CO)[C@H](C)[C@H](C)[C@@H]2O)[C@H](O)[C@@H]1O)/N=P/N
InChIInChI=1S/C20H37N2O10P/c1-4-5-12(25)11(22-33-21)8-29-19-17(28)16(27)18(14(7-24)31-19)32-20-15(26)10(3)9(2)13(6-23)30-20/h4-5,9-20,23-28H,6-8H2,1-3H3,(H2,21,22)/b5-4+/t9-,10+,11+,12-,13?,14?,15+,16-,17+,18-,19?,20?/m1/s1
InChIKeyGTCGWURETVVBQA-JDNRUWGTSA-N
XLogP-1.51
TPSA196.68 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500496.49
LogP ≤ 5-1.51
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (3S,4R,5S)-2-[(E,2S,3R)-2-(aminophosphanylideneamino)-3-hydroxyhex-4-enoxy]-5-[(3S,4S,5R)-3-hydroxy-6-(hydroxymethyl)-4,5-dimethyloxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4-diol with MolForge

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Related Compounds

(3S,4S,5R)-2-[(3S,4R,5S)-6-[(2S,3R)-2-(aminophosphanylideneamino)-3-hydroxypent-4-enoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 166012234
(2S,5R)-2-[(3S,6R)-6-[(Z,2S,3R)-2-amino-3-hydroxyhex-4-enoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 171640410
N-[(E,2S,3S)-1-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxyhex-4-en-2-yl]acetamide
CID 59684210
(2S,4S,5R)-2-[(3R,4R,6R)-6-(2,3-dihydroxypropoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 90926336
(2R,3R,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-6-(2,3-dihydroxypropoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 91856976
(2R,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6S)-6-(2,3-dihydroxypropoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 102208394
(2S,3S,5S)-2-[(2S,3S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-6-(hydroxymethyl)-5-methyloxane-3,4-diol
CID 131971000
(2S,3S,4S,5S,6R)-2-[(2R,3S,4R,5S,6S)-6-[(2S,3R,4S,5S,6S)-6-[(E,2R,3S)-2-amino-3-hydroxyoctadec-4-enoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 125032914
(2S,3S,4R,5R,6R)-2-[(2R,3S,4R,5S,6S)-6-[(2S,3R,4S,5S,6S)-6-[(E,2R,3S)-2-amino-3-hydroxyoctadec-4-enoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 125032913
(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-6-[[(2R,3S,4R,5R,6R)-6-(2,3-dihydroxypropoxy)-4,5-dihydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 91850061
benzyl N-[(2S,3R)-1-[(3S,4R,5S)-5-[(3S,4R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(3S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxypent-4-en-2-yl]carbamate
CID 166012226
N-[(E,2S,3R)-3-hydroxy-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhex-4-en-2-yl]propanamide
CID 71095781

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5S)-2-[(E,2S,3R)-2-(aminophosphanylideneamino)-3-hydroxyhex-4-enoxy]-5-[(3S,4S,5R)-3-hydroxy-6-(hydroxymethyl)-4,5-dimethyloxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4-diol?
The IUPAC name of (3S,4R,5S)-2-[(E,2S,3R)-2-(aminophosphanylideneamino)-3-hydroxyhex-4-enoxy]-5-[(3S,4S,5R)-3-hydroxy-6-(hydroxymethyl)-4,5-dimethyloxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4-diol (CID 167654067) is (3S,4R,5S)-2-[(E,2S,3R)-2-(aminophosphanylideneamino)-3-hydroxyhex-4-enoxy]-5-[(3S,4S,5R)-3-hydroxy-6-(hydroxymethyl)-4,5-dimethyloxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4-diol.
What is the SMILES notation for (3S,4R,5S)-2-[(E,2S,3R)-2-(aminophosphanylideneamino)-3-hydroxyhex-4-enoxy]-5-[(3S,4S,5R)-3-hydroxy-6-(hydroxymethyl)-4,5-dimethyloxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4-diol?
The canonical SMILES for (3S,4R,5S)-2-[(E,2S,3R)-2-(aminophosphanylideneamino)-3-hydroxyhex-4-enoxy]-5-[(3S,4S,5R)-3-hydroxy-6-(hydroxymethyl)-4,5-dimethyloxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4-diol is C/C=C/[C@@H](O)[C@H](COC1OC(CO)[C@@H](OC2OC(CO)[C@H](C)[C@H](C)[C@@H]2O)[C@H](O)[C@@H]1O)/N=P/N.
What is the InChIKey of (3S,4R,5S)-2-[(E,2S,3R)-2-(aminophosphanylideneamino)-3-hydroxyhex-4-enoxy]-5-[(3S,4S,5R)-3-hydroxy-6-(hydroxymethyl)-4,5-dimethyloxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4-diol?
The InChIKey is GTCGWURETVVBQA-JDNRUWGTSA-N. The full InChI is InChI=1S/C20H37N2O10P/c1-4-5-12(25)11(22-33-21)8-29-19-17(28)16(27)18(14(7-24)31-19)32-20-15(26)10(3)9(2)13(6-23)30-20/h4-5,9-20,23-28H,6-8H2,1-3H3,(H2,21,22)/b5-4+/t9-,10+,11+,12-,13?,14?,15+,16-,17+,18-,19?,20?/m1/s1.
What are the key properties of (3S,4R,5S)-2-[(E,2S,3R)-2-(aminophosphanylideneamino)-3-hydroxyhex-4-enoxy]-5-[(3S,4S,5R)-3-hydroxy-6-(hydroxymethyl)-4,5-dimethyloxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4-diol?
(3S,4R,5S)-2-[(E,2S,3R)-2-(aminophosphanylideneamino)-3-hydroxyhex-4-enoxy]-5-[(3S,4S,5R)-3-hydroxy-6-(hydroxymethyl)-4,5-dimethyloxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4-diol has a molecular weight of 496.49 g/mol, XLogP of -1.51, 10 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5S)-2-[(E,2S,3R)-2-(aminophosphanylideneamino)-3-hydroxyhex-4-enoxy]-5-[(3S,4S,5R)-3-hydroxy-6-(hydroxymethyl)-4,5-dimethyloxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4-diol is sourced from PubChem (CID 167654067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).