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

C8H16N2O6 — CID 100567156

IUPAC1-methyl-3-[(2R,3S,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]urea
SMILESCNC(=O)N[C@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O
InChIInChI=1S/C8H16N2O6/c1-9-8(15)10-4-6(13)5(12)3(2-11)16-7(4)14/h3-7,11-14H,2H2,1H3,(H2,9,10,15)/t3-,4+,5+,6-,7-/m1/s1
InChIKeyNMLJYAXJYSFZFG-VOQCIKJUSA-N
MW236.22 g/mol
LogP-3.28
Rot. Bonds2

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

1-methyl-3-[(2R,3S,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]urea (PubChem CID 100567156) has the molecular formula C8H16N2O6 and a molecular weight of 236.22 g/mol. Its IUPAC name is 1-methyl-3-[(2R,3S,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]urea.

Molecular Properties

Compound Name1-methyl-3-[(2R,3S,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]urea
PubChem CID100567156
Molecular FormulaC8H16N2O6
Molecular Weight236.22 g/mol
Exact Mass236.10
IUPAC Name1-methyl-3-[(2R,3S,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]urea
SMILESCNC(=O)N[C@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O
InChIInChI=1S/C8H16N2O6/c1-9-8(15)10-4-6(13)5(12)3(2-11)16-7(4)14/h3-7,11-14H,2H2,1H3,(H2,9,10,15)/t3-,4+,5+,6-,7-/m1/s1
InChIKeyNMLJYAXJYSFZFG-VOQCIKJUSA-N
XLogP-3.28
TPSA131.28 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500236.22
LogP ≤ 5-3.28
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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

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Related Compounds

N-[(2S,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 11869611
N-[(4R,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 58718646
N-[(3S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 16757753
N-[(2R,3S,4S,5R,6S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 11861101
acetic acid;N-[(3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide;N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 158802071
N-[(3S,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]propanamide
CID 11845328
methyl N-[(2R,4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate
CID 140749767
N-[(4R,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]propanamide
CID 122492503
molecular hydrogen;N-[(3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 158718880
ethene;N-[(4S,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 157487416
(6R)-6-(hydroxymethyl)-3-(methylamino)oxane-2,4,5-triol
CID 163828593
(3S)-6-(hydroxymethyl)-3-(methylamino)oxane-2,4,5-triol
CID 148734988

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[(2R,3S,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]urea?
The IUPAC name of 1-methyl-3-[(2R,3S,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]urea (CID 100567156) is 1-methyl-3-[(2R,3S,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]urea.
What is the SMILES notation for 1-methyl-3-[(2R,3S,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]urea?
The canonical SMILES for 1-methyl-3-[(2R,3S,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]urea is CNC(=O)N[C@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O.
What is the InChIKey of 1-methyl-3-[(2R,3S,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]urea?
The InChIKey is NMLJYAXJYSFZFG-VOQCIKJUSA-N. The full InChI is InChI=1S/C8H16N2O6/c1-9-8(15)10-4-6(13)5(12)3(2-11)16-7(4)14/h3-7,11-14H,2H2,1H3,(H2,9,10,15)/t3-,4+,5+,6-,7-/m1/s1.
What are the key properties of 1-methyl-3-[(2R,3S,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]urea?
1-methyl-3-[(2R,3S,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]urea has a molecular weight of 236.22 g/mol, XLogP of -3.28, 2 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[(2R,3S,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]urea is sourced from PubChem (CID 100567156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).