2-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-1-oxohexan-2-yl]guanidine;hydrochloride

C7H16ClN3O6 — CID 141125342

IUPAC2-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-1-oxohexan-2-yl]guanidine;hydrochloride
SMILESCl.NC(N)=N[C@](O)(C=O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C7H15N3O6.ClH/c8-6(9)10-7(16,2-12)5(15)4(14)3(13)1-11;/h2-5,11,13-16H,1H2,(H4,8,9,10);1H/t3-,4-,5+,7+;/m1./s1
InChIKeyFYSJVHHVAUEDQK-KPPHEPBOSA-N
MW273.67 g/mol
LogP-4.36
Rot. Bonds6

About 2-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-1-oxohexan-2-yl]guanidine;hydrochloride

2-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-1-oxohexan-2-yl]guanidine;hydrochloride (PubChem CID 141125342) has the molecular formula C7H16ClN3O6 and a molecular weight of 273.67 g/mol. Its IUPAC name is 2-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-1-oxohexan-2-yl]guanidine;hydrochloride.

Molecular Properties

Compound Name2-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-1-oxohexan-2-yl]guanidine;hydrochloride
PubChem CID141125342
Molecular FormulaC7H16ClN3O6
Molecular Weight273.67 g/mol
Exact Mass273.07
IUPAC Name2-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-1-oxohexan-2-yl]guanidine;hydrochloride
SMILESCl.NC(N)=N[C@](O)(C=O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C7H15N3O6.ClH/c8-6(9)10-7(16,2-12)5(15)4(14)3(13)1-11;/h2-5,11,13-16H,1H2,(H4,8,9,10);1H/t3-,4-,5+,7+;/m1./s1
InChIKeyFYSJVHHVAUEDQK-KPPHEPBOSA-N
XLogP-4.36
TPSA182.62 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500273.67
LogP ≤ 5-4.36
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(2R,3S,4S,5R)-2-azido-2,3,4,5,6-pentahydroxyhexanal
CID 54021063
(2S)-2-amino-2,3,4,5,6-pentahydroxyhexanal
CID 135374199
(3R,4S,5R,6R)-2-amino-2,3,4,5,6,7-hexahydroxyheptanal
CID 150619072
(2R,3S,4R,5R)-2-amino-1-deuterio-2,3,4,5,6-pentahydroxyhexan-1-one
CID 175982160
(3R,4S,5R,6R)-3-formyl-3,4,5,6,7-pentahydroxyheptanoic acid
CID 172715343
(2S,3R,4S,5R)-2-acetyl-2-amino-3,4,5,6-tetrahydroxyhexanal
CID 174573561
(2R,3R,4R,5R)-2-amino-2,3,4,5,6-pentahydroxyhexanoic acid
CID 163211863
(2R)-2,14-dihydroxy-2-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]tetradecanal
CID 91240713
N-acetyl-N-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-1-oxohexan-2-yl]acetamide
CID 141249710
(2S,3S,4R,5S)-2-amino-3,4,5,6-tetrahydroxyhexanal;hydrochloride
CID 131851810
formic acid;hexane-1,2,3,4,5,6-hexol
CID 139544091
N-[(2S,3R,4S)-2-amino-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide
CID 146680965

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-1-oxohexan-2-yl]guanidine;hydrochloride?
The IUPAC name of 2-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-1-oxohexan-2-yl]guanidine;hydrochloride (CID 141125342) is 2-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-1-oxohexan-2-yl]guanidine;hydrochloride.
What is the SMILES notation for 2-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-1-oxohexan-2-yl]guanidine;hydrochloride?
The canonical SMILES for 2-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-1-oxohexan-2-yl]guanidine;hydrochloride is Cl.NC(N)=N[C@](O)(C=O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of 2-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-1-oxohexan-2-yl]guanidine;hydrochloride?
The InChIKey is FYSJVHHVAUEDQK-KPPHEPBOSA-N. The full InChI is InChI=1S/C7H15N3O6.ClH/c8-6(9)10-7(16,2-12)5(15)4(14)3(13)1-11;/h2-5,11,13-16H,1H2,(H4,8,9,10);1H/t3-,4-,5+,7+;/m1./s1.
What are the key properties of 2-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-1-oxohexan-2-yl]guanidine;hydrochloride?
2-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-1-oxohexan-2-yl]guanidine;hydrochloride has a molecular weight of 273.67 g/mol, XLogP of -4.36, 6 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-1-oxohexan-2-yl]guanidine;hydrochloride is sourced from PubChem (CID 141125342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).