2,3,4,5,7-pentaamino-6-(hydroxymethyl)-2-methyloxepane-3,4,5-triol

C8H21N5O5 — CID 123691183

IUPAC2,3,4,5,7-pentaamino-6-(hydroxymethyl)-2-methyloxepane-3,4,5-triol
SMILESCC1(N)OC(N)C(CO)C(N)(O)C(N)(O)C1(N)O
InChIInChI=1S/C8H21N5O5/c1-5(10)7(12,16)8(13,17)6(11,15)3(2-14)4(9)18-5/h3-4,14-17H,2,9-13H2,1H3
InChIKeySYULIWVZLNFCQS-UHFFFAOYSA-N
MW267.29 g/mol
LogP-5.47
Rot. Bonds1

About 2,3,4,5,7-pentaamino-6-(hydroxymethyl)-2-methyloxepane-3,4,5-triol

2,3,4,5,7-pentaamino-6-(hydroxymethyl)-2-methyloxepane-3,4,5-triol (PubChem CID 123691183) has the molecular formula C8H21N5O5 and a molecular weight of 267.29 g/mol. Its IUPAC name is 2,3,4,5,7-pentaamino-6-(hydroxymethyl)-2-methyloxepane-3,4,5-triol.

Molecular Properties

Compound Name2,3,4,5,7-pentaamino-6-(hydroxymethyl)-2-methyloxepane-3,4,5-triol
PubChem CID123691183
Molecular FormulaC8H21N5O5
Molecular Weight267.29 g/mol
Exact Mass267.15
IUPAC Name2,3,4,5,7-pentaamino-6-(hydroxymethyl)-2-methyloxepane-3,4,5-triol
SMILESCC1(N)OC(N)C(CO)C(N)(O)C(N)(O)C1(N)O
InChIInChI=1S/C8H21N5O5/c1-5(10)7(12,16)8(13,17)6(11,15)3(2-14)4(9)18-5/h3-4,14-17H,2,9-13H2,1H3
InChIKeySYULIWVZLNFCQS-UHFFFAOYSA-N
XLogP-5.47
TPSA220.25 Ų
H-Bond Donors9
H-Bond Acceptors10
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500267.29
LogP ≤ 5-5.47
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(3,3-diaminooxiran-2-yl)methanol
CID 174366808
[3-(hydroxymethyl)-2,2-dimethylcyclopropyl]methanol
CID 14320848
[(2S)-3,3-dimethyloxiran-2-yl]methanol
CID 11105322
[(1R,3R)-2,2,3-trimethylcyclopropyl]methanol
CID 14202706
(3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)-2-methyloxane-2,4,5-triol;azane
CID 172738013
[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol;thiohydroxylamine
CID 144515048
(3R,4S,5R)-2-amino-5-(hydroxymethyl)-2-methyloxolane-3,4-diol
CID 57244459
4-amino-2-(hydroxymethyl)-5,5-dimethyloxolan-3-ol
CID 137455676
[(4R,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
CID 785244
(3R,7R)-4,7-bis(hydroxymethyl)-6-oxabicyclo[3.2.0]heptane-2,3,5-triol
CID 148911726
3,6-diamino-1,2,3,4,5,6-hexamethylcyclohexane-1,2,4,5-tetrol
CID 20589297
[5-(aminomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
CID 13091751

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,7-pentaamino-6-(hydroxymethyl)-2-methyloxepane-3,4,5-triol?
The IUPAC name of 2,3,4,5,7-pentaamino-6-(hydroxymethyl)-2-methyloxepane-3,4,5-triol (CID 123691183) is 2,3,4,5,7-pentaamino-6-(hydroxymethyl)-2-methyloxepane-3,4,5-triol.
What is the SMILES notation for 2,3,4,5,7-pentaamino-6-(hydroxymethyl)-2-methyloxepane-3,4,5-triol?
The canonical SMILES for 2,3,4,5,7-pentaamino-6-(hydroxymethyl)-2-methyloxepane-3,4,5-triol is CC1(N)OC(N)C(CO)C(N)(O)C(N)(O)C1(N)O.
What is the InChIKey of 2,3,4,5,7-pentaamino-6-(hydroxymethyl)-2-methyloxepane-3,4,5-triol?
The InChIKey is SYULIWVZLNFCQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H21N5O5/c1-5(10)7(12,16)8(13,17)6(11,15)3(2-14)4(9)18-5/h3-4,14-17H,2,9-13H2,1H3.
What are the key properties of 2,3,4,5,7-pentaamino-6-(hydroxymethyl)-2-methyloxepane-3,4,5-triol?
2,3,4,5,7-pentaamino-6-(hydroxymethyl)-2-methyloxepane-3,4,5-triol has a molecular weight of 267.29 g/mol, XLogP of -5.47, 1 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,7-pentaamino-6-(hydroxymethyl)-2-methyloxepane-3,4,5-triol is sourced from PubChem (CID 123691183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).