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

C19H34ClN3O12 — CID 13092722

IUPAC1-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
SMILESCCCCN(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/C19H34ClN3O12/c1-2-3-5-22(19(31)23(21-32)6-4-20)17-14(29)13(28)16(10(8-25)33-17)35-18-15(30)12(27)11(26)9(7-24)34-18/h9-18,24-30H,2-8H2,1H3/t9-,10-,11-,12+,13-,14-,15-,16-,17?,18-/m1/s1
InChIKeyOTMSLVLZZSIXBF-MRRBZYCWSA-N
MW531.94 g/mol
LogP-2.95
Rot. Bonds11

About 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

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 (PubChem CID 13092722) has the molecular formula C19H34ClN3O12 and a molecular weight of 531.94 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID13092722
Molecular FormulaC19H34ClN3O12
Molecular Weight531.94 g/mol
Exact Mass531.18
IUPAC Name1-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
SMILESCCCCN(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/C19H34ClN3O12/c1-2-3-5-22(19(31)23(21-32)6-4-20)17-14(29)13(28)16(10(8-25)33-17)35-18-15(30)12(27)11(26)9(7-24)34-18/h9-18,24-30H,2-8H2,1H3/t9-,10-,11-,12+,13-,14-,15-,16-,17?,18-/m1/s1
InChIKeyOTMSLVLZZSIXBF-MRRBZYCWSA-N
XLogP-2.95
TPSA222.28 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500531.94
LogP ≤ 5-2.95
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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)-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
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
1-(2-chloroethyl)-3-ethyl-1-nitroso-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]urea
CID 13092720
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-octadecyldodecanamide
CID 100968060
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
2-(hydroxymethyl)-6-[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol;propan-1-ol
CID 174826743
N-[3-(2-aminoethylsulfanyl)propyl]-N-[(2S,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]acetamide
CID 59843729
N-[3-(2-aminoethylsulfanyl)propyl]-N-[(2R,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]acetamide
CID 101018426
(3R,4S,5S,6R)-2-[(2R,3S,4R,5R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;dioxosilane;propan-1-ol
CID 174844191

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCN(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-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?
The InChIKey is OTMSLVLZZSIXBF-MRRBZYCWSA-N. The full InChI is InChI=1S/C19H34ClN3O12/c1-2-3-5-22(19(31)23(21-32)6-4-20)17-14(29)13(28)16(10(8-25)33-17)35-18-15(30)12(27)11(26)9(7-24)34-18/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-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?
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 has a molecular weight of 531.94 g/mol, XLogP of -2.95, 11 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 13092722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).