1-butyl-1-nitroso-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]urea

C11H21N3O7 — CID 88790242

IUPAC1-butyl-1-nitroso-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]urea
SMILESCCCCN(N=O)C(=O)N[C@@]1(O)CO[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C11H21N3O7/c1-2-3-4-14(13-20)10(18)12-11(19)6-21-7(5-15)8(16)9(11)17/h7-9,15-17,19H,2-6H2,1H3,(H,12,18)/t7-,8-,9+,11-/m1/s1
InChIKeySPQYISYFPIFGGX-SDNRWEOFSA-N
MW307.30 g/mol
LogP-1.72
Rot. Bonds6

About 1-butyl-1-nitroso-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]urea

1-butyl-1-nitroso-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]urea (PubChem CID 88790242) has the molecular formula C11H21N3O7 and a molecular weight of 307.30 g/mol. Its IUPAC name is 1-butyl-1-nitroso-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]urea.

Molecular Properties

Compound Name1-butyl-1-nitroso-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]urea
PubChem CID88790242
Molecular FormulaC11H21N3O7
Molecular Weight307.30 g/mol
Exact Mass307.14
IUPAC Name1-butyl-1-nitroso-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]urea
SMILESCCCCN(N=O)C(=O)N[C@@]1(O)CO[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C11H21N3O7/c1-2-3-4-14(13-20)10(18)12-11(19)6-21-7(5-15)8(16)9(11)17/h7-9,15-17,19H,2-6H2,1H3,(H,12,18)/t7-,8-,9+,11-/m1/s1
InChIKeySPQYISYFPIFGGX-SDNRWEOFSA-N
XLogP-1.72
TPSA151.92 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.30
LogP ≤ 5-1.72
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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'}

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Related Compounds

N-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 54288562
1-(2-chloroethyl)-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]urea
CID 70600770
1-(2-chloroethyl)-1-nitroso-3-[(2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-3-yl]urea
CID 90855700
methyl (3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-3-carboxylate
CID 91074786
N-[(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 69476720
(4R,5S)-6-(hydroxymethyl)oxane-3,3,4,5-tetrol
CID 59927511
1-[(3S,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanone
CID 18650344
(2R,3R,4S,5R)-2-(hydroxymethyl)-5-iodooxane-3,4,5-triol
CID 91589098
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
N-[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxan-3-yl]acetamide
CID 54102561
N-[(2S,3S,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)-4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxan-3-yl]acetamide
CID 57018158
1-(2-chloroethyl)-1-nitroso-3-pentyl-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]urea
CID 54066352

Frequently Asked Questions

What is the IUPAC name of 1-butyl-1-nitroso-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]urea?
The IUPAC name of 1-butyl-1-nitroso-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]urea (CID 88790242) is 1-butyl-1-nitroso-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]urea.
What is the SMILES notation for 1-butyl-1-nitroso-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]urea?
The canonical SMILES for 1-butyl-1-nitroso-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]urea is CCCCN(N=O)C(=O)N[C@@]1(O)CO[C@H](CO)[C@@H](O)[C@@H]1O.
What is the InChIKey of 1-butyl-1-nitroso-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]urea?
The InChIKey is SPQYISYFPIFGGX-SDNRWEOFSA-N. The full InChI is InChI=1S/C11H21N3O7/c1-2-3-4-14(13-20)10(18)12-11(19)6-21-7(5-15)8(16)9(11)17/h7-9,15-17,19H,2-6H2,1H3,(H,12,18)/t7-,8-,9+,11-/m1/s1.
What are the key properties of 1-butyl-1-nitroso-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]urea?
1-butyl-1-nitroso-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]urea has a molecular weight of 307.30 g/mol, XLogP of -1.72, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-1-nitroso-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]urea is sourced from PubChem (CID 88790242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).