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

C13H24N2O11 — CID 5239774

IUPAC1,3-bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]urea
SMILESO=C(NC1OC(CO)C(O)C(O)C1O)NC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C13H24N2O11/c16-1-3-5(18)7(20)9(22)11(25-3)14-13(24)15-12-10(23)8(21)6(19)4(2-17)26-12/h3-12,16-23H,1-2H2,(H2,14,15,24)
InChIKeyLYERYMMRBCPBEP-UHFFFAOYSA-N
MW384.34 g/mol
LogP-6.11
Rot. Bonds4

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

1,3-bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]urea (PubChem CID 5239774) has the molecular formula C13H24N2O11 and a molecular weight of 384.34 g/mol. Its IUPAC name is 1,3-bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]urea.

Molecular Properties

Compound Name1,3-bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]urea
PubChem CID5239774
Molecular FormulaC13H24N2O11
Molecular Weight384.34 g/mol
Exact Mass384.14
IUPAC Name1,3-bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]urea
SMILESO=C(NC1OC(CO)C(O)C(O)C1O)NC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C13H24N2O11/c16-1-3-5(18)7(20)9(22)11(25-3)14-13(24)15-12-10(23)8(21)6(19)4(2-17)26-12/h3-12,16-23H,1-2H2,(H2,14,15,24)
InChIKeyLYERYMMRBCPBEP-UHFFFAOYSA-N
XLogP-6.11
TPSA221.43 Ų
H-Bond Donors10
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500384.34
LogP ≤ 5-6.11
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1011

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Related Compounds

1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methylurea
CID 131856810
1-(2-chloroethyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]urea
CID 54500302
1-[2-[bis[2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamoylamino]ethyl]amino]ethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]urea
CID 101359393
2-bromo-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetamide
CID 6453781
2-bromo-N-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetamide
CID 11174069
1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-[2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamoylamino]phenyl]urea
CID 122213600
N,N'-bis[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexadecanediamide
CID 54571177
N,N'-bis[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]dodecanediamide
CID 56631374
2-deuterio-N-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetamide
CID 140868360
N,N'-bis[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pentadecanediamide
CID 101019332
2-amino-N-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]acetamide;hydrochloride
CID 171381064
ethyl N-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamate
CID 7628008

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]urea?
The IUPAC name of 1,3-bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]urea (CID 5239774) is 1,3-bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]urea.
What is the SMILES notation for 1,3-bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]urea?
The canonical SMILES for 1,3-bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]urea is O=C(NC1OC(CO)C(O)C(O)C1O)NC1OC(CO)C(O)C(O)C1O.
What is the InChIKey of 1,3-bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]urea?
The InChIKey is LYERYMMRBCPBEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O11/c16-1-3-5(18)7(20)9(22)11(25-3)14-13(24)15-12-10(23)8(21)6(19)4(2-17)26-12/h3-12,16-23H,1-2H2,(H2,14,15,24).
What are the key properties of 1,3-bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]urea?
1,3-bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]urea has a molecular weight of 384.34 g/mol, XLogP of -6.11, 4 rotatable bonds, 10 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]urea is sourced from PubChem (CID 5239774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).