1-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-3-propan-2-ylurea

C10H22N2O6 — CID 118459093

IUPAC1-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C10H22N2O6/c1-5(2)12-10(18)11-3-6(14)8(16)9(17)7(15)4-13/h5-9,13-17H,3-4H2,1-2H3,(H2,11,12,18)/t6-,7+,8+,9+/m0/s1
InChIKeyKROBFYRYPGOILL-JQCXWYLXSA-N
MW266.29 g/mol
LogP-2.87
Rot. Bonds7

About 1-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-3-propan-2-ylurea

1-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-3-propan-2-ylurea (PubChem CID 118459093) has the molecular formula C10H22N2O6 and a molecular weight of 266.29 g/mol. Its IUPAC name is 1-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-3-propan-2-ylurea
PubChem CID118459093
Molecular FormulaC10H22N2O6
Molecular Weight266.29 g/mol
Exact Mass266.15
IUPAC Name1-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C10H22N2O6/c1-5(2)12-10(18)11-3-6(14)8(16)9(17)7(15)4-13/h5-9,13-17H,3-4H2,1-2H3,(H2,11,12,18)/t6-,7+,8+,9+/m0/s1
InChIKeyKROBFYRYPGOILL-JQCXWYLXSA-N
XLogP-2.87
TPSA142.28 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500266.29
LogP ≤ 5-2.87
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-3-propan-2-ylurea?
The IUPAC name of 1-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-3-propan-2-ylurea (CID 118459093) is 1-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-3-propan-2-ylurea?
The canonical SMILES for 1-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-3-propan-2-ylurea is CC(C)NC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of 1-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-3-propan-2-ylurea?
The InChIKey is KROBFYRYPGOILL-JQCXWYLXSA-N. The full InChI is InChI=1S/C10H22N2O6/c1-5(2)12-10(18)11-3-6(14)8(16)9(17)7(15)4-13/h5-9,13-17H,3-4H2,1-2H3,(H2,11,12,18)/t6-,7+,8+,9+/m0/s1.
What are the key properties of 1-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-3-propan-2-ylurea?
1-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-3-propan-2-ylurea has a molecular weight of 266.29 g/mol, XLogP of -2.87, 7 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-3-propan-2-ylurea is sourced from PubChem (CID 118459093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).