(3R,4S,5R,6R)-2-(heptylamino)-6-(hydroxymethyl)oxane-3,4,5-triol

C13H27NO5 — CID 18656114

IUPAC(3R,4S,5R,6R)-2-(heptylamino)-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCCCCCCNC1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C13H27NO5/c1-2-3-4-5-6-7-14-13-12(18)11(17)10(16)9(8-15)19-13/h9-18H,2-8H2,1H3/t9-,10+,11+,12-,13?/m1/s1
InChIKeyDSVYWKVHSBSQNC-YMWOCUMHSA-N
MW277.36 g/mol
LogP-0.65
Rot. Bonds8

About (3R,4S,5R,6R)-2-(heptylamino)-6-(hydroxymethyl)oxane-3,4,5-triol

(3R,4S,5R,6R)-2-(heptylamino)-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 18656114) has the molecular formula C13H27NO5 and a molecular weight of 277.36 g/mol. Its IUPAC name is (3R,4S,5R,6R)-2-(heptylamino)-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(3R,4S,5R,6R)-2-(heptylamino)-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID18656114
Molecular FormulaC13H27NO5
Molecular Weight277.36 g/mol
Exact Mass277.19
IUPAC Name(3R,4S,5R,6R)-2-(heptylamino)-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCCCCCCNC1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C13H27NO5/c1-2-3-4-5-6-7-14-13-12(18)11(17)10(16)9(8-15)19-13/h9-18H,2-8H2,1H3/t9-,10+,11+,12-,13?/m1/s1
InChIKeyDSVYWKVHSBSQNC-YMWOCUMHSA-N
XLogP-0.65
TPSA102.18 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 5-0.65
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3R,4S,5S,6R)-2-(hexadecylamino)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 21307606
2-(hydroxymethyl)-6-[2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]ethylamino]oxane-3,4,5-triol
CID 85428971
(3R,4S,5S,6R)-2-(2-aminododecylamino)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 69461259
(3R,4R,5S,6R)-3-(hexylamino)-6-(hydroxymethyl)oxane-2,4,5-triol
CID 140974837
(2R,3R,4S,5R,6R)-2-[[(1R)-1-aminododecyl]amino]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 69462812
N-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]octadecanamide
CID 70985585
(2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-octyloxane-3,4,5-triol
CID 91217926
(3R,4R)-2-(hydroxymethyl)-6-tridecyloxane-3,4,5-triol
CID 158921249
2-heptadecyl-6-(hydroxymethyl)oxane-3,4,5-triol
CID 73150554
N-[2-(butylamino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 167176103
N-hexyl-2-hydroxy-2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetamide
CID 134517851
copper;(2S,3R,4S,5S,6S)-2-(hydroxymethyl)-6-[2-[[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]ethylamino]oxane-3,4,5-triol;piperazine;tin(4+);dichloride;hydrate
CID 77050720

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R,6R)-2-(heptylamino)-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (3R,4S,5R,6R)-2-(heptylamino)-6-(hydroxymethyl)oxane-3,4,5-triol (CID 18656114) is (3R,4S,5R,6R)-2-(heptylamino)-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (3R,4S,5R,6R)-2-(heptylamino)-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (3R,4S,5R,6R)-2-(heptylamino)-6-(hydroxymethyl)oxane-3,4,5-triol is CCCCCCCNC1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (3R,4S,5R,6R)-2-(heptylamino)-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is DSVYWKVHSBSQNC-YMWOCUMHSA-N. The full InChI is InChI=1S/C13H27NO5/c1-2-3-4-5-6-7-14-13-12(18)11(17)10(16)9(8-15)19-13/h9-18H,2-8H2,1H3/t9-,10+,11+,12-,13?/m1/s1.
What are the key properties of (3R,4S,5R,6R)-2-(heptylamino)-6-(hydroxymethyl)oxane-3,4,5-triol?
(3R,4S,5R,6R)-2-(heptylamino)-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 277.36 g/mol, XLogP of -0.65, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R,6R)-2-(heptylamino)-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 18656114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).