[3-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-hydroxypropyl]urea

C9H18N2O6 — CID 123952236

IUPAC[3-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-hydroxypropyl]urea
SMILESNC(=O)NCCC(O)C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C9H18N2O6/c10-9(16)11-2-1-4(13)8-7(15)6(14)5(3-12)17-8/h4-8,12-15H,1-3H2,(H3,10,11,16)/t4?,5-,6-,7-,8?/m1/s1
InChIKeyXWKLWBYJFVKBGZ-FXNUYJDWSA-N
MW250.25 g/mol
LogP-3.11
Rot. Bonds5

About [3-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-hydroxypropyl]urea

[3-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-hydroxypropyl]urea (PubChem CID 123952236) has the molecular formula C9H18N2O6 and a molecular weight of 250.25 g/mol. Its IUPAC name is [3-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-hydroxypropyl]urea.

Molecular Properties

Compound Name[3-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-hydroxypropyl]urea
PubChem CID123952236
Molecular FormulaC9H18N2O6
Molecular Weight250.25 g/mol
Exact Mass250.12
IUPAC Name[3-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-hydroxypropyl]urea
SMILESNC(=O)NCCC(O)C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C9H18N2O6/c10-9(16)11-2-1-4(13)8-7(15)6(14)5(3-12)17-8/h4-8,12-15H,1-3H2,(H3,10,11,16)/t4?,5-,6-,7-,8?/m1/s1
InChIKeyXWKLWBYJFVKBGZ-FXNUYJDWSA-N
XLogP-3.11
TPSA145.27 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500250.25
LogP ≤ 5-3.11
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Related Compounds

2-hydroxy-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetamide
CID 142588205
2-hydroxy-2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetic acid
CID 134610723
2-amino-2-[5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]acetic acid
CID 146516962
3-[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanamide
CID 142588207
2-hydroxy-N-methyl-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetamide
CID 134517624
2-hydroxy-N-methyl-2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetamide
CID 122677392
(2R,3S,4S)-2-[(1R)-1-hydroxyethyl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 138667541
N-(3-aminopropyl)-2,3,4,5-tetrahydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pentanamide
CID 153485190
N-hexyl-2-hydroxy-2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetamide
CID 134517851
ethyl 2-hydroxy-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetate
CID 134515281
(2S,3R,4S,5S)-5-[(1R)-1,2-dihydroxyethyl]oxolane-2,3,4-triol;(2R,3R,4S,5S)-5-[(1R)-1,2-dihydroxyethyl]oxolane-2,3,4-triol;(2S,3R,4R,5R)-5-[(1R)-1,2-dihydroxyethyl]oxolane-2,3,4-triol;(2S,3S,4S,5S)-5-[(1R)-1,2-dihydroxyethyl]oxolane-2,3,4-triol;(2R,3R,4R,5R)-5-[(1R)-1,2-dihydroxyethyl]oxolane-2,3,4-triol;(2R,3S,4S,5S)-5-[(1R)-1,2-dihydroxyethyl]oxolane-2,3,4-triol;bis((2R,4R,5R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol);(2R,4S,5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;bis((2S,4R,5R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol);(2S,4S,5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 162125370
ethyl 4-hydroxy-2-[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanoate
CID 145183079

Frequently Asked Questions

What is the IUPAC name of [3-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-hydroxypropyl]urea?
The IUPAC name of [3-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-hydroxypropyl]urea (CID 123952236) is [3-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-hydroxypropyl]urea.
What is the SMILES notation for [3-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-hydroxypropyl]urea?
The canonical SMILES for [3-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-hydroxypropyl]urea is NC(=O)NCCC(O)C1O[C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of [3-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-hydroxypropyl]urea?
The InChIKey is XWKLWBYJFVKBGZ-FXNUYJDWSA-N. The full InChI is InChI=1S/C9H18N2O6/c10-9(16)11-2-1-4(13)8-7(15)6(14)5(3-12)17-8/h4-8,12-15H,1-3H2,(H3,10,11,16)/t4?,5-,6-,7-,8?/m1/s1.
What are the key properties of [3-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-hydroxypropyl]urea?
[3-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-hydroxypropyl]urea has a molecular weight of 250.25 g/mol, XLogP of -3.11, 5 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-hydroxypropyl]urea is sourced from PubChem (CID 123952236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).