1-(2-chloroethyl)-3-[(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]-3-[2-(methoxymethoxy)ethyl]-1-nitrosourea

C19H34ClN3O14 — CID 54417392

IUPAC1-(2-chloroethyl)-3-[(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]-3-[2-(methoxymethoxy)ethyl]-1-nitrosourea
SMILESCOCOCCN(C(=O)N(CCCl)N=O)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/C19H34ClN3O14/c1-33-8-34-5-4-22(19(31)23(21-32)3-2-20)17-14(29)13(28)16(10(7-25)35-17)37-18-15(30)12(27)11(26)9(6-24)36-18/h9-18,24-30H,2-8H2,1H3/t9-,10-,11-,12+,13-,14-,15-,16-,17?,18-/m1/s1
InChIKeyVYKCXLGHVKKHCZ-MRRBZYCWSA-N
MW563.94 g/mol
LogP-4.12
Rot. Bonds13

About 1-(2-chloroethyl)-3-[(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]-3-[2-(methoxymethoxy)ethyl]-1-nitrosourea

1-(2-chloroethyl)-3-[(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]-3-[2-(methoxymethoxy)ethyl]-1-nitrosourea (PubChem CID 54417392) has the molecular formula C19H34ClN3O14 and a molecular weight of 563.94 g/mol. Its IUPAC name is 1-(2-chloroethyl)-3-[(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]-3-[2-(methoxymethoxy)ethyl]-1-nitrosourea.

Molecular Properties

Compound Name1-(2-chloroethyl)-3-[(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]-3-[2-(methoxymethoxy)ethyl]-1-nitrosourea
PubChem CID54417392
Molecular FormulaC19H34ClN3O14
Molecular Weight563.94 g/mol
Exact Mass563.17
IUPAC Name1-(2-chloroethyl)-3-[(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]-3-[2-(methoxymethoxy)ethyl]-1-nitrosourea
SMILESCOCOCCN(C(=O)N(CCCl)N=O)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/C19H34ClN3O14/c1-33-8-34-5-4-22(19(31)23(21-32)3-2-20)17-14(29)13(28)16(10(7-25)35-17)37-18-15(30)12(27)11(26)9(6-24)36-18/h9-18,24-30H,2-8H2,1H3/t9-,10-,11-,12+,13-,14-,15-,16-,17?,18-/m1/s1
InChIKeyVYKCXLGHVKKHCZ-MRRBZYCWSA-N
XLogP-4.12
TPSA240.74 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500563.94
LogP ≤ 5-4.12
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-(2-chloroethyl)-3-[(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]-3-[2-(methoxymethoxy)ethyl]-1-nitrosourea with MolForge

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Related Compounds

1-butyl-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]-3-nitrosourea
CID 13092722
1-(2-chloroethyl)-3-ethyl-1-nitroso-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]urea
CID 13092720
1-butyl-3-(2-chloroethyl)-3-nitroso-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]urea
CID 57306277
1-(2-chloroethyl)-1-nitroso-3-pentyl-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]urea
CID 54066352
1-(2-chloroethyl)-1-nitroso-3-pentyl-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]urea
CID 57203557
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-propylurea
CID 54455660
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
(2-chloroethylamino)-[2-chloroethyl-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]amino]phosphinic acid
CID 67728644
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
N-[(2R,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(3S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-N-prop-2-ynylacetamide
CID 89140828
(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-6-[(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]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10462067
acetic acid;(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
CID 162312820

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethyl)-3-[(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]-3-[2-(methoxymethoxy)ethyl]-1-nitrosourea?
The IUPAC name of 1-(2-chloroethyl)-3-[(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]-3-[2-(methoxymethoxy)ethyl]-1-nitrosourea (CID 54417392) is 1-(2-chloroethyl)-3-[(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]-3-[2-(methoxymethoxy)ethyl]-1-nitrosourea.
What is the SMILES notation for 1-(2-chloroethyl)-3-[(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]-3-[2-(methoxymethoxy)ethyl]-1-nitrosourea?
The canonical SMILES for 1-(2-chloroethyl)-3-[(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]-3-[2-(methoxymethoxy)ethyl]-1-nitrosourea is COCOCCN(C(=O)N(CCCl)N=O)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 1-(2-chloroethyl)-3-[(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]-3-[2-(methoxymethoxy)ethyl]-1-nitrosourea?
The InChIKey is VYKCXLGHVKKHCZ-MRRBZYCWSA-N. The full InChI is InChI=1S/C19H34ClN3O14/c1-33-8-34-5-4-22(19(31)23(21-32)3-2-20)17-14(29)13(28)16(10(7-25)35-17)37-18-15(30)12(27)11(26)9(6-24)36-18/h9-18,24-30H,2-8H2,1H3/t9-,10-,11-,12+,13-,14-,15-,16-,17?,18-/m1/s1.
What are the key properties of 1-(2-chloroethyl)-3-[(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]-3-[2-(methoxymethoxy)ethyl]-1-nitrosourea?
1-(2-chloroethyl)-3-[(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]-3-[2-(methoxymethoxy)ethyl]-1-nitrosourea has a molecular weight of 563.94 g/mol, XLogP of -4.12, 13 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethyl)-3-[(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]-3-[2-(methoxymethoxy)ethyl]-1-nitrosourea is sourced from PubChem (CID 54417392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).