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

C9H17N3O6 — CID 149368565

IUPAC1-methyl-1-(methylideneamino)-3-[(2R,4S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]urea
SMILESC=NN(C)C(=O)NC1[C@H](O)OC(CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C9H17N3O6/c1-10-12(2)9(17)11-5-7(15)6(14)4(3-13)18-8(5)16/h4-8,13-16H,1,3H2,2H3,(H,11,17)/t4?,5?,6-,7+,8-/m1/s1
InChIKeyYJISHHIMNJYPGV-COJRLMGWSA-N
MW263.25 g/mol
LogP-2.96
Rot. Bonds3

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

1-methyl-1-(methylideneamino)-3-[(2R,4S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]urea (PubChem CID 149368565) has the molecular formula C9H17N3O6 and a molecular weight of 263.25 g/mol. Its IUPAC name is 1-methyl-1-(methylideneamino)-3-[(2R,4S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]urea.

Molecular Properties

Compound Name1-methyl-1-(methylideneamino)-3-[(2R,4S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]urea
PubChem CID149368565
Molecular FormulaC9H17N3O6
Molecular Weight263.25 g/mol
Exact Mass263.11
IUPAC Name1-methyl-1-(methylideneamino)-3-[(2R,4S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]urea
SMILESC=NN(C)C(=O)NC1[C@H](O)OC(CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C9H17N3O6/c1-10-12(2)9(17)11-5-7(15)6(14)4(3-13)18-8(5)16/h4-8,13-16H,1,3H2,2H3,(H,11,17)/t4?,5?,6-,7+,8-/m1/s1
InChIKeyYJISHHIMNJYPGV-COJRLMGWSA-N
XLogP-2.96
TPSA134.85 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.25
LogP ≤ 5-2.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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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
ethene;N-[(4S,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 157487416
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
2-deuterio-N-[(2S,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 87327612
methyl N-[(2R,4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate
CID 140749767
1-methyl-3-[(2R,3S,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]urea
CID 100567156
N-[(4R,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]propanamide
CID 122492503
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

Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-(methylideneamino)-3-[(2R,4S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]urea?
The IUPAC name of 1-methyl-1-(methylideneamino)-3-[(2R,4S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]urea (CID 149368565) is 1-methyl-1-(methylideneamino)-3-[(2R,4S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]urea.
What is the SMILES notation for 1-methyl-1-(methylideneamino)-3-[(2R,4S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]urea?
The canonical SMILES for 1-methyl-1-(methylideneamino)-3-[(2R,4S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]urea is C=NN(C)C(=O)NC1[C@H](O)OC(CO)[C@@H](O)[C@H]1O.
What is the InChIKey of 1-methyl-1-(methylideneamino)-3-[(2R,4S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]urea?
The InChIKey is YJISHHIMNJYPGV-COJRLMGWSA-N. The full InChI is InChI=1S/C9H17N3O6/c1-10-12(2)9(17)11-5-7(15)6(14)4(3-13)18-8(5)16/h4-8,13-16H,1,3H2,2H3,(H,11,17)/t4?,5?,6-,7+,8-/m1/s1.
What are the key properties of 1-methyl-1-(methylideneamino)-3-[(2R,4S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]urea?
1-methyl-1-(methylideneamino)-3-[(2R,4S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]urea has a molecular weight of 263.25 g/mol, XLogP of -2.96, 3 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-(methylideneamino)-3-[(2R,4S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]urea is sourced from PubChem (CID 149368565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).