(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(1,4,7,10-tetrazacyclododec-1-yl)oxane-3,4,5-triol

C14H30N4O5 — CID 134246897

IUPAC(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(1,4,7,10-tetrazacyclododec-1-yl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@H](N2CCNCCNCCNCC2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C14H30N4O5/c19-9-10-11(20)12(21)13(22)14(23-10)18-7-5-16-3-1-15-2-4-17-6-8-18/h10-17,19-22H,1-9H2/t10-,11-,12+,13-,14+/m1/s1
InChIKeyAAURODLQWLAQSK-RGDJUOJXSA-N
MW334.42 g/mol
LogP-4.13
Rot. Bonds2

About (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(1,4,7,10-tetrazacyclododec-1-yl)oxane-3,4,5-triol

(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(1,4,7,10-tetrazacyclododec-1-yl)oxane-3,4,5-triol (PubChem CID 134246897) has the molecular formula C14H30N4O5 and a molecular weight of 334.42 g/mol. Its IUPAC name is (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(1,4,7,10-tetrazacyclododec-1-yl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(1,4,7,10-tetrazacyclododec-1-yl)oxane-3,4,5-triol
PubChem CID134246897
Molecular FormulaC14H30N4O5
Molecular Weight334.42 g/mol
Exact Mass334.22
IUPAC Name(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(1,4,7,10-tetrazacyclododec-1-yl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@H](N2CCNCCNCCNCC2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C14H30N4O5/c19-9-10-11(20)12(21)13(22)14(23-10)18-7-5-16-3-1-15-2-4-17-6-8-18/h10-17,19-22H,1-9H2/t10-,11-,12+,13-,14+/m1/s1
InChIKeyAAURODLQWLAQSK-RGDJUOJXSA-N
XLogP-4.13
TPSA129.48 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.42
LogP ≤ 5-4.13
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

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Related Compounds

copper;(3S,4S,6R)-2-(hydroxymethyl)-6-[7-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,7-diaza-4,10-diazanidacyclododec-1-yl]oxane-3,4,5-triol
CID 153490877
1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazolidin-2-one
CID 46876305
1-[(4R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3-diazinane-2,4-dione
CID 171699340
2,6-bis(hydroxymethyl)oxane-3,4,5-triol
CID 4670797
(2R,3S,5S,6R)-2,6-bis(hydroxymethyl)oxane-3,4,5-triol
CID 146048165
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
1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrrolidine-2,5-dione
CID 175151629
(2R,3S,4S,5S)-2-(2,3-dihydroindol-1-yl)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 134128988
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxy-1,3-diazinan-2-one;dihydrate
CID 146673023
(2R,3R)-2,5-bis(hydroxymethyl)oxolane-3,4-diol
CID 130395874
(2S,3R,4R)-2,5-bis(hydroxymethyl)oxolane-3,4-diol
CID 173365188
(2S,3R,4S,5R)-2,5-bis(hydroxymethyl)oxolane-3,4-diol
CID 69447261

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(1,4,7,10-tetrazacyclododec-1-yl)oxane-3,4,5-triol?
The IUPAC name of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(1,4,7,10-tetrazacyclododec-1-yl)oxane-3,4,5-triol (CID 134246897) is (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(1,4,7,10-tetrazacyclododec-1-yl)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(1,4,7,10-tetrazacyclododec-1-yl)oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(1,4,7,10-tetrazacyclododec-1-yl)oxane-3,4,5-triol is OC[C@H]1O[C@H](N2CCNCCNCCNCC2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(1,4,7,10-tetrazacyclododec-1-yl)oxane-3,4,5-triol?
The InChIKey is AAURODLQWLAQSK-RGDJUOJXSA-N. The full InChI is InChI=1S/C14H30N4O5/c19-9-10-11(20)12(21)13(22)14(23-10)18-7-5-16-3-1-15-2-4-17-6-8-18/h10-17,19-22H,1-9H2/t10-,11-,12+,13-,14+/m1/s1.
What are the key properties of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(1,4,7,10-tetrazacyclododec-1-yl)oxane-3,4,5-triol?
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(1,4,7,10-tetrazacyclododec-1-yl)oxane-3,4,5-triol has a molecular weight of 334.42 g/mol, XLogP of -4.13, 2 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(1,4,7,10-tetrazacyclododec-1-yl)oxane-3,4,5-triol is sourced from PubChem (CID 134246897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).