(3R,4S,5R,6R)-2-amino-2,3,4,5,6,7-hexahydroxyheptanal

C7H15NO7 — CID 150619072

IUPAC(3R,4S,5R,6R)-2-amino-2,3,4,5,6,7-hexahydroxyheptanal
SMILESNC(O)(C=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C7H15NO7/c8-7(15,2-10)6(14)5(13)4(12)3(11)1-9/h2-6,9,11-15H,1,8H2/t3-,4-,5+,6-,7?/m1/s1
InChIKeyIVMZFEDHPNMLGE-WLDMJGECSA-N
MW225.20 g/mol
LogP-4.73
Rot. Bonds6

About (3R,4S,5R,6R)-2-amino-2,3,4,5,6,7-hexahydroxyheptanal

(3R,4S,5R,6R)-2-amino-2,3,4,5,6,7-hexahydroxyheptanal (PubChem CID 150619072) has the molecular formula C7H15NO7 and a molecular weight of 225.20 g/mol. Its IUPAC name is (3R,4S,5R,6R)-2-amino-2,3,4,5,6,7-hexahydroxyheptanal.

Molecular Properties

Compound Name(3R,4S,5R,6R)-2-amino-2,3,4,5,6,7-hexahydroxyheptanal
PubChem CID150619072
Molecular FormulaC7H15NO7
Molecular Weight225.20 g/mol
Exact Mass225.08
IUPAC Name(3R,4S,5R,6R)-2-amino-2,3,4,5,6,7-hexahydroxyheptanal
SMILESNC(O)(C=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C7H15NO7/c8-7(15,2-10)6(14)5(13)4(12)3(11)1-9/h2-6,9,11-15H,1,8H2/t3-,4-,5+,6-,7?/m1/s1
InChIKeyIVMZFEDHPNMLGE-WLDMJGECSA-N
XLogP-4.73
TPSA164.47 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500225.20
LogP ≤ 5-4.73
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (3R,4S,5R,6R)-2-amino-2,3,4,5,6,7-hexahydroxyheptanal with MolForge

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Related Compounds

(2S)-2-amino-2,3,4,5,6-pentahydroxyhexanal
CID 135374199
(2R,3S,4R,5R)-2-amino-1-deuterio-2,3,4,5,6-pentahydroxyhexan-1-one
CID 175982160
(2S,3R,4S,5R)-2-acetyl-2-amino-3,4,5,6-tetrahydroxyhexanal
CID 174573561
formic acid;hexane-1,2,3,4,5,6-hexol
CID 139544091
3,4,5,6-tetrahydroxy-2-sulfanylhexanal
CID 174770930
(2R,3S,4S,5R)-3,4,5,6-tetrahydroxy-2-sulfanylhexanal
CID 141473442
(2R,3R,4R,5R)-2-amino-2,3,4,5,6-pentahydroxyhexanoic acid
CID 163211863
(2R,5S)-hexane-1,2,3,4,5,6-hexol
CID 88909362
(2R,3S,4S,5R)-hexane-1,2,3,4,5,6-hexol;(2R,3S,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 87912891
(2S,3S,4S,5S)-hexane-1,2,3,4,5,6-hexol;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 135394797
2-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-1-oxohexan-2-yl]guanidine;hydrochloride
CID 141125342
(2R,3R,4S,5R)-2-amino-3,4,5,6-tetrahydroxyhexanal;hydrate
CID 87600410

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R,6R)-2-amino-2,3,4,5,6,7-hexahydroxyheptanal?
The IUPAC name of (3R,4S,5R,6R)-2-amino-2,3,4,5,6,7-hexahydroxyheptanal (CID 150619072) is (3R,4S,5R,6R)-2-amino-2,3,4,5,6,7-hexahydroxyheptanal.
What is the SMILES notation for (3R,4S,5R,6R)-2-amino-2,3,4,5,6,7-hexahydroxyheptanal?
The canonical SMILES for (3R,4S,5R,6R)-2-amino-2,3,4,5,6,7-hexahydroxyheptanal is NC(O)(C=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of (3R,4S,5R,6R)-2-amino-2,3,4,5,6,7-hexahydroxyheptanal?
The InChIKey is IVMZFEDHPNMLGE-WLDMJGECSA-N. The full InChI is InChI=1S/C7H15NO7/c8-7(15,2-10)6(14)5(13)4(12)3(11)1-9/h2-6,9,11-15H,1,8H2/t3-,4-,5+,6-,7?/m1/s1.
What are the key properties of (3R,4S,5R,6R)-2-amino-2,3,4,5,6,7-hexahydroxyheptanal?
(3R,4S,5R,6R)-2-amino-2,3,4,5,6,7-hexahydroxyheptanal has a molecular weight of 225.20 g/mol, XLogP of -4.73, 6 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R,6R)-2-amino-2,3,4,5,6,7-hexahydroxyheptanal is sourced from PubChem (CID 150619072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).