3-(2-chloroethyl)-1-[(3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-1-[(1,1-dioxothiolan-3-yl)methyl]urea

C20H35ClN2O13S — CID 56624187

IUPAC3-(2-chloroethyl)-1-[(3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-1-[(1,1-dioxothiolan-3-yl)methyl]urea
SMILESO=C(NCCCl)N(CC1CCS(=O)(=O)C1)C1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
InChIInChI=1S/C20H35ClN2O13S/c21-2-3-22-20(31)23(5-9-1-4-37(32,33)8-9)18-15(29)14(28)17(11(7-25)34-18)36-19-16(30)13(27)12(26)10(6-24)35-19/h9-19,24-30H,1-8H2,(H,22,31)/t9?,10-,11-,12-,13+,14-,15-,16-,17-,18?,19-/m1/s1
InChIKeyZZWIEGFNDQJXQS-NYKSUZGISA-N
MW579.02 g/mol
LogP-4.70
Rot. Bonds9

About 3-(2-chloroethyl)-1-[(3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-1-[(1,1-dioxothiolan-3-yl)methyl]urea

3-(2-chloroethyl)-1-[(3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-1-[(1,1-dioxothiolan-3-yl)methyl]urea (PubChem CID 56624187) has the molecular formula C20H35ClN2O13S and a molecular weight of 579.02 g/mol. Its IUPAC name is 3-(2-chloroethyl)-1-[(3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-1-[(1,1-dioxothiolan-3-yl)methyl]urea.

Molecular Properties

Compound Name3-(2-chloroethyl)-1-[(3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-1-[(1,1-dioxothiolan-3-yl)methyl]urea
PubChem CID56624187
Molecular FormulaC20H35ClN2O13S
Molecular Weight579.02 g/mol
Exact Mass578.15
IUPAC Name3-(2-chloroethyl)-1-[(3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-1-[(1,1-dioxothiolan-3-yl)methyl]urea
SMILESO=C(NCCCl)N(CC1CCS(=O)(=O)C1)C1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
InChIInChI=1S/C20H35ClN2O13S/c21-2-3-22-20(31)23(5-9-1-4-37(32,33)8-9)18-15(29)14(28)17(11(7-25)34-18)36-19-16(30)13(27)12(26)10(6-24)35-19/h9-19,24-30H,1-8H2,(H,22,31)/t9?,10-,11-,12-,13+,14-,15-,16-,17-,18?,19-/m1/s1
InChIKeyZZWIEGFNDQJXQS-NYKSUZGISA-N
XLogP-4.70
TPSA235.78 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500579.02
LogP ≤ 5-4.70
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 3-(2-chloroethyl)-1-[(3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-1-[(1,1-dioxothiolan-3-yl)methyl]urea with MolForge

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Related Compounds

3-(2-chloroethyl)-1-[(3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-1-pentylurea
CID 54543219
N-[(2R,3R,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]-N-prop-2-ynylacetamide
CID 101465207
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3S,4S,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
CID 131705644
2-(hydroxy(113C)methyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy(2,3,4,5,6-13C5)oxane-3,4,5-triol
CID 169435877
(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3R,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 91844988
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(2S,3R,4S,5S,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
CID 162955685
(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3R,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 156615253
(3R,4R,6S)-2-(hydroxymethyl)-6-[(3S,4S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
CID 71094775
(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10372259
(2S,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[(2S,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
CID 7048694
(2S,3S,4S,5S,6R)-2-[(2R,3R,4R,5S,6S)-6-[(2R,3R,4R,5S,6S)-6-[(2R,3R,4S,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2S,3S,4S,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-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 124867413
(3S,6S)-2-(hydroxymethyl)-6-[(2S,3S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
CID 134834579

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloroethyl)-1-[(3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-1-[(1,1-dioxothiolan-3-yl)methyl]urea?
The IUPAC name of 3-(2-chloroethyl)-1-[(3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-1-[(1,1-dioxothiolan-3-yl)methyl]urea (CID 56624187) is 3-(2-chloroethyl)-1-[(3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-1-[(1,1-dioxothiolan-3-yl)methyl]urea.
What is the SMILES notation for 3-(2-chloroethyl)-1-[(3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-1-[(1,1-dioxothiolan-3-yl)methyl]urea?
The canonical SMILES for 3-(2-chloroethyl)-1-[(3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-1-[(1,1-dioxothiolan-3-yl)methyl]urea is O=C(NCCCl)N(CC1CCS(=O)(=O)C1)C1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O.
What is the InChIKey of 3-(2-chloroethyl)-1-[(3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-1-[(1,1-dioxothiolan-3-yl)methyl]urea?
The InChIKey is ZZWIEGFNDQJXQS-NYKSUZGISA-N. The full InChI is InChI=1S/C20H35ClN2O13S/c21-2-3-22-20(31)23(5-9-1-4-37(32,33)8-9)18-15(29)14(28)17(11(7-25)34-18)36-19-16(30)13(27)12(26)10(6-24)35-19/h9-19,24-30H,1-8H2,(H,22,31)/t9?,10-,11-,12-,13+,14-,15-,16-,17-,18?,19-/m1/s1.
What are the key properties of 3-(2-chloroethyl)-1-[(3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-1-[(1,1-dioxothiolan-3-yl)methyl]urea?
3-(2-chloroethyl)-1-[(3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-1-[(1,1-dioxothiolan-3-yl)methyl]urea has a molecular weight of 579.02 g/mol, XLogP of -4.70, 9 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloroethyl)-1-[(3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-1-[(1,1-dioxothiolan-3-yl)methyl]urea is sourced from PubChem (CID 56624187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).