(3R,4R,5S,6R)-3-(buta-1,3-dien-2-ylamino)-6-(hydroxymethyl)oxane-2,4,5-triol

C10H17NO5 — CID 24946412

IUPAC(3R,4R,5S,6R)-3-(buta-1,3-dien-2-ylamino)-6-(hydroxymethyl)oxane-2,4,5-triol
SMILESC=CC(=C)N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C10H17NO5/c1-3-5(2)11-7-9(14)8(13)6(4-12)16-10(7)15/h3,6-15H,1-2,4H2/t6-,7-,8-,9-,10?/m1/s1
InChIKeyIZSLTOJPVNTVRK-WWGUJXLXSA-N
MW231.25 g/mol
LogP-1.92
Rot. Bonds4

About (3R,4R,5S,6R)-3-(buta-1,3-dien-2-ylamino)-6-(hydroxymethyl)oxane-2,4,5-triol

(3R,4R,5S,6R)-3-(buta-1,3-dien-2-ylamino)-6-(hydroxymethyl)oxane-2,4,5-triol (PubChem CID 24946412) has the molecular formula C10H17NO5 and a molecular weight of 231.25 g/mol. Its IUPAC name is (3R,4R,5S,6R)-3-(buta-1,3-dien-2-ylamino)-6-(hydroxymethyl)oxane-2,4,5-triol.

Molecular Properties

Compound Name(3R,4R,5S,6R)-3-(buta-1,3-dien-2-ylamino)-6-(hydroxymethyl)oxane-2,4,5-triol
PubChem CID24946412
Molecular FormulaC10H17NO5
Molecular Weight231.25 g/mol
Exact Mass231.11
IUPAC Name(3R,4R,5S,6R)-3-(buta-1,3-dien-2-ylamino)-6-(hydroxymethyl)oxane-2,4,5-triol
SMILESC=CC(=C)N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C10H17NO5/c1-3-5(2)11-7-9(14)8(13)6(4-12)16-10(7)15/h3,6-15H,1-2,4H2/t6-,7-,8-,9-,10?/m1/s1
InChIKeyIZSLTOJPVNTVRK-WWGUJXLXSA-N
XLogP-1.92
TPSA102.18 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 5-1.92
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (3R,4R,5S,6R)-3-(buta-1,3-dien-2-ylamino)-6-(hydroxymethyl)oxane-2,4,5-triol with MolForge

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Related Compounds

N-[(3S,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]prop-2-enamide
CID 25138373
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
(6R)-6-(hydroxymethyl)-3-(methylamino)oxane-2,4,5-triol
CID 163828593
(3S)-6-(hydroxymethyl)-3-(methylamino)oxane-2,4,5-triol
CID 148734988
(5S,6R)-3-(hydroxyamino)-6-(hydroxymethyl)oxane-2,4,5-triol
CID 175358932
(2R,4R,5S)-3-(chloroamino)-6-(hydroxymethyl)oxane-2,4,5-triol
CID 91580441
N-[(3S,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]formamide
CID 54146447
N-[(4R,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]propanamide
CID 122492503

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S,6R)-3-(buta-1,3-dien-2-ylamino)-6-(hydroxymethyl)oxane-2,4,5-triol?
The IUPAC name of (3R,4R,5S,6R)-3-(buta-1,3-dien-2-ylamino)-6-(hydroxymethyl)oxane-2,4,5-triol (CID 24946412) is (3R,4R,5S,6R)-3-(buta-1,3-dien-2-ylamino)-6-(hydroxymethyl)oxane-2,4,5-triol.
What is the SMILES notation for (3R,4R,5S,6R)-3-(buta-1,3-dien-2-ylamino)-6-(hydroxymethyl)oxane-2,4,5-triol?
The canonical SMILES for (3R,4R,5S,6R)-3-(buta-1,3-dien-2-ylamino)-6-(hydroxymethyl)oxane-2,4,5-triol is C=CC(=C)N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O.
What is the InChIKey of (3R,4R,5S,6R)-3-(buta-1,3-dien-2-ylamino)-6-(hydroxymethyl)oxane-2,4,5-triol?
The InChIKey is IZSLTOJPVNTVRK-WWGUJXLXSA-N. The full InChI is InChI=1S/C10H17NO5/c1-3-5(2)11-7-9(14)8(13)6(4-12)16-10(7)15/h3,6-15H,1-2,4H2/t6-,7-,8-,9-,10?/m1/s1.
What are the key properties of (3R,4R,5S,6R)-3-(buta-1,3-dien-2-ylamino)-6-(hydroxymethyl)oxane-2,4,5-triol?
(3R,4R,5S,6R)-3-(buta-1,3-dien-2-ylamino)-6-(hydroxymethyl)oxane-2,4,5-triol has a molecular weight of 231.25 g/mol, XLogP of -1.92, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5S,6R)-3-(buta-1,3-dien-2-ylamino)-6-(hydroxymethyl)oxane-2,4,5-triol is sourced from PubChem (CID 24946412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).