(3R,4S,5R,6R)-2-[(3,5-dimethyl-1-adamantyl)amino]-6-(hydroxymethyl)oxane-3,4,5-triol

C18H31NO5 — CID 25134431

IUPAC(3R,4S,5R,6R)-2-[(3,5-dimethyl-1-adamantyl)amino]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCC12CC3CC(C)(C1)CC(NC1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)(C3)C2
InChIInChI=1S/C18H31NO5/c1-16-3-10-4-17(2,7-16)9-18(5-10,8-16)19-15-14(23)13(22)12(21)11(6-20)24-15/h10-15,19-23H,3-9H2,1-2H3/t10?,11-,12+,13+,14-,15?,16?,17?,18?/m1/s1
InChIKeyDTKOOUFWRWMJGY-MDISXEILSA-N
MW341.45 g/mol
LogP0.12
Rot. Bonds3

About (3R,4S,5R,6R)-2-[(3,5-dimethyl-1-adamantyl)amino]-6-(hydroxymethyl)oxane-3,4,5-triol

(3R,4S,5R,6R)-2-[(3,5-dimethyl-1-adamantyl)amino]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 25134431) has the molecular formula C18H31NO5 and a molecular weight of 341.45 g/mol. Its IUPAC name is (3R,4S,5R,6R)-2-[(3,5-dimethyl-1-adamantyl)amino]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(3R,4S,5R,6R)-2-[(3,5-dimethyl-1-adamantyl)amino]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID25134431
Molecular FormulaC18H31NO5
Molecular Weight341.45 g/mol
Exact Mass341.22
IUPAC Name(3R,4S,5R,6R)-2-[(3,5-dimethyl-1-adamantyl)amino]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCC12CC3CC(C)(C1)CC(NC1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)(C3)C2
InChIInChI=1S/C18H31NO5/c1-16-3-10-4-17(2,7-16)9-18(5-10,8-16)19-15-14(23)13(22)12(21)11(6-20)24-15/h10-15,19-23H,3-9H2,1-2H3/t10?,11-,12+,13+,14-,15?,16?,17?,18?/m1/s1
InChIKeyDTKOOUFWRWMJGY-MDISXEILSA-N
XLogP0.12
TPSA102.18 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 50.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze (3R,4S,5R,6R)-2-[(3,5-dimethyl-1-adamantyl)amino]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Related Compounds

(2S,3S,4S,5R,6R)-6-[[(3R,5S)-3,5-dimethyl-1-adamantyl]amino]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 71749947
(2S,3S,4R,5S,6S)-2-[4,5-dimethyl-2-[[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]anilino]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 51443483
2-(hydroxymethyl)-6-[2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]ethylamino]oxane-3,4,5-triol
CID 85428971
2-(hydroxymethyl)-6-[2-(2,2,6,6-tetramethylpiperidin-4-ylidene)hydrazinyl]oxane-3,4,5-triol
CID 23547243
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
2-deuterio-N-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetamide
CID 140868360
(2R,3S,5S,6R)-2,6-bis(hydroxymethyl)oxane-3,4,5-triol
CID 146048165
2,6-bis(hydroxymethyl)oxane-3,4,5-triol
CID 4670797
1,3-bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]urea
CID 5239774
1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methylurea
CID 131856810
4-methyl-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]piperazine-1-carbothioamide
CID 54410292
N-tert-butyl-3,5-dimethyladamantan-1-amine
CID 59574547

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R,6R)-2-[(3,5-dimethyl-1-adamantyl)amino]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (3R,4S,5R,6R)-2-[(3,5-dimethyl-1-adamantyl)amino]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 25134431) is (3R,4S,5R,6R)-2-[(3,5-dimethyl-1-adamantyl)amino]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (3R,4S,5R,6R)-2-[(3,5-dimethyl-1-adamantyl)amino]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (3R,4S,5R,6R)-2-[(3,5-dimethyl-1-adamantyl)amino]-6-(hydroxymethyl)oxane-3,4,5-triol is CC12CC3CC(C)(C1)CC(NC1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)(C3)C2.
What is the InChIKey of (3R,4S,5R,6R)-2-[(3,5-dimethyl-1-adamantyl)amino]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is DTKOOUFWRWMJGY-MDISXEILSA-N. The full InChI is InChI=1S/C18H31NO5/c1-16-3-10-4-17(2,7-16)9-18(5-10,8-16)19-15-14(23)13(22)12(21)11(6-20)24-15/h10-15,19-23H,3-9H2,1-2H3/t10?,11-,12+,13+,14-,15?,16?,17?,18?/m1/s1.
What are the key properties of (3R,4S,5R,6R)-2-[(3,5-dimethyl-1-adamantyl)amino]-6-(hydroxymethyl)oxane-3,4,5-triol?
(3R,4S,5R,6R)-2-[(3,5-dimethyl-1-adamantyl)amino]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 341.45 g/mol, XLogP of 0.12, 3 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-[(3,5-dimethyl-1-adamantyl)amino]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 25134431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).