1-methyl-1-nitroso-3-[[(2R,4R,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]methyl]urea

C9H17N3O7 — CID 59865183

IUPAC1-methyl-1-nitroso-3-[[(2R,4R,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]methyl]urea
SMILESCN(N=O)C(=O)NCC1[C@H](O)OC(CO)[C@H](O)[C@@H]1O
InChIInChI=1S/C9H17N3O7/c1-12(11-18)9(17)10-2-4-6(14)7(15)5(3-13)19-8(4)16/h4-8,13-16H,2-3H2,1H3,(H,10,17)/t4?,5?,6-,7+,8-/m1/s1
InChIKeyXLWUDTNYRVSKEH-COJRLMGWSA-N
MW279.25 g/mol
LogP-2.64
Rot. Bonds4

About 1-methyl-1-nitroso-3-[[(2R,4R,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]methyl]urea

1-methyl-1-nitroso-3-[[(2R,4R,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]methyl]urea (PubChem CID 59865183) has the molecular formula C9H17N3O7 and a molecular weight of 279.25 g/mol. Its IUPAC name is 1-methyl-1-nitroso-3-[[(2R,4R,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]methyl]urea.

Molecular Properties

Compound Name1-methyl-1-nitroso-3-[[(2R,4R,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]methyl]urea
PubChem CID59865183
Molecular FormulaC9H17N3O7
Molecular Weight279.25 g/mol
Exact Mass279.11
IUPAC Name1-methyl-1-nitroso-3-[[(2R,4R,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]methyl]urea
SMILESCN(N=O)C(=O)NCC1[C@H](O)OC(CO)[C@H](O)[C@@H]1O
InChIInChI=1S/C9H17N3O7/c1-12(11-18)9(17)10-2-4-6(14)7(15)5(3-13)19-8(4)16/h4-8,13-16H,2-3H2,1H3,(H,10,17)/t4?,5?,6-,7+,8-/m1/s1
InChIKeyXLWUDTNYRVSKEH-COJRLMGWSA-N
XLogP-2.64
TPSA151.92 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.25
LogP ≤ 5-2.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-methyl-1-nitroso-3-[[(2R,4R,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]methyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-methyl-1-nitroso-3-[(2S,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]urea;sulfuric acid
CID 87918179
N-[[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]methyl]prop-2-enamide
CID 118661257
1-methyl-1-(methylideneamino)-3-[(2R,4S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]urea
CID 149368565
acetic acid;6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 67893227
(2S,3S,5S)-5-(hydroxymethyl)oxolane-2,3,4-triol
CID 89313516
(3R)-5-(hydroxymethyl)oxolane-2,3,4-triol
CID 67790855
N-[[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]acetamide
CID 146048184
propan-2-yl 2-[(4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetate
CID 160559346
(2S,3S,5R,6S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 125309563
(5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 59445439
(2S,3S,4R,5S,6S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 6971007
(3R,4S,5S,6R)-6-((15O)oxidanylmethyl)oxane-2,3,4,5-tetrol
CID 11492034

Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-nitroso-3-[[(2R,4R,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]methyl]urea?
The IUPAC name of 1-methyl-1-nitroso-3-[[(2R,4R,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]methyl]urea (CID 59865183) is 1-methyl-1-nitroso-3-[[(2R,4R,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]methyl]urea.
What is the SMILES notation for 1-methyl-1-nitroso-3-[[(2R,4R,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]methyl]urea?
The canonical SMILES for 1-methyl-1-nitroso-3-[[(2R,4R,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]methyl]urea is CN(N=O)C(=O)NCC1[C@H](O)OC(CO)[C@H](O)[C@@H]1O.
What is the InChIKey of 1-methyl-1-nitroso-3-[[(2R,4R,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]methyl]urea?
The InChIKey is XLWUDTNYRVSKEH-COJRLMGWSA-N. The full InChI is InChI=1S/C9H17N3O7/c1-12(11-18)9(17)10-2-4-6(14)7(15)5(3-13)19-8(4)16/h4-8,13-16H,2-3H2,1H3,(H,10,17)/t4?,5?,6-,7+,8-/m1/s1.
What are the key properties of 1-methyl-1-nitroso-3-[[(2R,4R,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]methyl]urea?
1-methyl-1-nitroso-3-[[(2R,4R,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]methyl]urea has a molecular weight of 279.25 g/mol, XLogP of -2.64, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-nitroso-3-[[(2R,4R,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]methyl]urea is sourced from PubChem (CID 59865183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).