1-(2-chloroethyl)-3-[(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]-3-(2-methylpropyl)-1-nitrosourea

C19H34ClN3O12 — CID 6917758

IUPAC1-(2-chloroethyl)-3-[(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]-3-(2-methylpropyl)-1-nitrosourea
SMILESCC(C)CN(C(=O)N(CCCl)N=O)[C@@H]1O[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/c1-8(2)5-22(19(31)23(21-32)4-3-20)17-14(29)13(28)16(10(7-25)33-17)35-18-15(30)12(27)11(26)9(6-24)34-18/h8-18,24-30H,3-7H2,1-2H3/t9-,10-,11-,12+,13-,14-,15-,16-,17-,18-/m1/s1
InChIKeyFTBIJUNCCGTXHL-YMJSIHPXSA-N
MW531.94 g/mol
LogP-3.09
Rot. Bonds10

About 1-(2-chloroethyl)-3-[(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]-3-(2-methylpropyl)-1-nitrosourea

1-(2-chloroethyl)-3-[(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]-3-(2-methylpropyl)-1-nitrosourea (PubChem CID 6917758) has the molecular formula C19H34ClN3O12 and a molecular weight of 531.94 g/mol. Its IUPAC name is 1-(2-chloroethyl)-3-[(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]-3-(2-methylpropyl)-1-nitrosourea.

Molecular Properties

Compound Name1-(2-chloroethyl)-3-[(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]-3-(2-methylpropyl)-1-nitrosourea
PubChem CID6917758
Molecular FormulaC19H34ClN3O12
Molecular Weight531.94 g/mol
Exact Mass531.18
IUPAC Name1-(2-chloroethyl)-3-[(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]-3-(2-methylpropyl)-1-nitrosourea
SMILESCC(C)CN(C(=O)N(CCCl)N=O)[C@@H]1O[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/c1-8(2)5-22(19(31)23(21-32)4-3-20)17-14(29)13(28)16(10(7-25)33-17)35-18-15(30)12(27)11(26)9(6-24)34-18/h8-18,24-30H,3-7H2,1-2H3/t9-,10-,11-,12+,13-,14-,15-,16-,17-,18-/m1/s1
InChIKeyFTBIJUNCCGTXHL-YMJSIHPXSA-N
XLogP-3.09
TPSA222.28 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500531.94
LogP ≤ 5-3.09
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-(2-chloroethyl)-3-[(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]-3-(2-methylpropyl)-1-nitrosourea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethyl)-3-[(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]-3-(2-methylpropyl)-1-nitrosourea?
The IUPAC name of 1-(2-chloroethyl)-3-[(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]-3-(2-methylpropyl)-1-nitrosourea (CID 6917758) is 1-(2-chloroethyl)-3-[(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]-3-(2-methylpropyl)-1-nitrosourea.
What is the SMILES notation for 1-(2-chloroethyl)-3-[(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]-3-(2-methylpropyl)-1-nitrosourea?
The canonical SMILES for 1-(2-chloroethyl)-3-[(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]-3-(2-methylpropyl)-1-nitrosourea is CC(C)CN(C(=O)N(CCCl)N=O)[C@@H]1O[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-[(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]-3-(2-methylpropyl)-1-nitrosourea?
The InChIKey is FTBIJUNCCGTXHL-YMJSIHPXSA-N. The full InChI is InChI=1S/C19H34ClN3O12/c1-8(2)5-22(19(31)23(21-32)4-3-20)17-14(29)13(28)16(10(7-25)33-17)35-18-15(30)12(27)11(26)9(6-24)34-18/h8-18,24-30H,3-7H2,1-2H3/t9-,10-,11-,12+,13-,14-,15-,16-,17-,18-/m1/s1.
What are the key properties of 1-(2-chloroethyl)-3-[(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]-3-(2-methylpropyl)-1-nitrosourea?
1-(2-chloroethyl)-3-[(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]-3-(2-methylpropyl)-1-nitrosourea has a molecular weight of 531.94 g/mol, XLogP of -3.09, 10 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethyl)-3-[(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]-3-(2-methylpropyl)-1-nitrosourea is sourced from PubChem (CID 6917758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).