[(2S,3S,5R,6S)-3,5-diamino-6-phenylmethoxyoxan-2-yl]methanol

C13H20N2O3 — CID 131227318

IUPAC[(2S,3S,5R,6S)-3,5-diamino-6-phenylmethoxyoxan-2-yl]methanol
SMILESN[C@@H]1C[C@H](N)[C@@H](CO)O[C@@H]1OCc1ccccc1
InChIInChI=1S/C13H20N2O3/c14-10-6-11(15)13(18-12(10)7-16)17-8-9-4-2-1-3-5-9/h1-5,10-13,16H,6-8,14-15H2/t10-,11+,12+,13-/m0/s1
InChIKeyNLMIGIGPOANOFI-LOWDOPEQSA-N
MW252.31 g/mol
LogP-0.03
Rot. Bonds4

About [(2S,3S,5R,6S)-3,5-diamino-6-phenylmethoxyoxan-2-yl]methanol

[(2S,3S,5R,6S)-3,5-diamino-6-phenylmethoxyoxan-2-yl]methanol (PubChem CID 131227318) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is [(2S,3S,5R,6S)-3,5-diamino-6-phenylmethoxyoxan-2-yl]methanol.

Molecular Properties

Compound Name[(2S,3S,5R,6S)-3,5-diamino-6-phenylmethoxyoxan-2-yl]methanol
PubChem CID131227318
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name[(2S,3S,5R,6S)-3,5-diamino-6-phenylmethoxyoxan-2-yl]methanol
SMILESN[C@@H]1C[C@H](N)[C@@H](CO)O[C@@H]1OCc1ccccc1
InChIInChI=1S/C13H20N2O3/c14-10-6-11(15)13(18-12(10)7-16)17-8-9-4-2-1-3-5-9/h1-5,10-13,16H,6-8,14-15H2/t10-,11+,12+,13-/m0/s1
InChIKeyNLMIGIGPOANOFI-LOWDOPEQSA-N
XLogP-0.03
TPSA90.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 5-0.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-amino-5-phenylmethoxyoxolan-2-ol
CID 163839352
(2S,3S,4S,5R,6S)-4-amino-2-(hydroxymethyl)-6-phenylmethoxyoxane-3,5-diol
CID 93088189
(3R,6S)-5-amino-2-(hydroxymethyl)-6-phenylmethoxyoxane-3,4-diol
CID 131700365
(2S,3S,4S)-2-(hydroxymethyl)-5-phenylmethoxyoxolane-3,4-diol
CID 54063014
(3S,5S,6R)-2-(hydroxymethyl)-6-phenylmethoxyoxane-3,4,5-triol
CID 45038278
(2S,3R,4R,5R,6R)-2-(hydroxymethyl)-6-phenylmethoxyoxane-3,4,5-triol
CID 102431247
[(3S)-5-amino-3,4-bis(phenylmethoxy)oxan-2-yl]methanol
CID 163725774
[(2R,3R,4R)-5-methoxy-3,4-bis(phenylmethoxy)oxolan-2-yl]methanol
CID 101100529
[(2R,3R,4R,5R,6R)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol
CID 23245862
(2S,3S,4S,5S,6R)-6-[(2R,3R,4R,5R,6S)-5-hydroxy-6-(hydroxymethyl)-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-2-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-3-ol
CID 99694818
(4R,5S)-2-(hydroxymethyl)-5-methyl-6-phenylmethoxyoxane-3,4-diol
CID 129223206
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[[3-(phenylmethoxymethyl)-5-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]phenyl]methoxy]oxane-3,4,5-triol
CID 102068966

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,5R,6S)-3,5-diamino-6-phenylmethoxyoxan-2-yl]methanol?
The IUPAC name of [(2S,3S,5R,6S)-3,5-diamino-6-phenylmethoxyoxan-2-yl]methanol (CID 131227318) is [(2S,3S,5R,6S)-3,5-diamino-6-phenylmethoxyoxan-2-yl]methanol.
What is the SMILES notation for [(2S,3S,5R,6S)-3,5-diamino-6-phenylmethoxyoxan-2-yl]methanol?
The canonical SMILES for [(2S,3S,5R,6S)-3,5-diamino-6-phenylmethoxyoxan-2-yl]methanol is N[C@@H]1C[C@H](N)[C@@H](CO)O[C@@H]1OCc1ccccc1.
What is the InChIKey of [(2S,3S,5R,6S)-3,5-diamino-6-phenylmethoxyoxan-2-yl]methanol?
The InChIKey is NLMIGIGPOANOFI-LOWDOPEQSA-N. The full InChI is InChI=1S/C13H20N2O3/c14-10-6-11(15)13(18-12(10)7-16)17-8-9-4-2-1-3-5-9/h1-5,10-13,16H,6-8,14-15H2/t10-,11+,12+,13-/m0/s1.
What are the key properties of [(2S,3S,5R,6S)-3,5-diamino-6-phenylmethoxyoxan-2-yl]methanol?
[(2S,3S,5R,6S)-3,5-diamino-6-phenylmethoxyoxan-2-yl]methanol has a molecular weight of 252.31 g/mol, XLogP of -0.03, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,5R,6S)-3,5-diamino-6-phenylmethoxyoxan-2-yl]methanol is sourced from PubChem (CID 131227318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).