(5S,6R,7R)-1,2-diamino-3,5,6,7,8-pentahydroxyoctan-4-one

C8H18N2O6 — CID 91559405

IUPAC(5S,6R,7R)-1,2-diamino-3,5,6,7,8-pentahydroxyoctan-4-one
SMILESNCC(N)C(O)C(=O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C8H18N2O6/c9-1-3(10)5(13)7(15)8(16)6(14)4(12)2-11/h3-6,8,11-14,16H,1-2,9-10H2/t3?,4-,5?,6-,8+/m1/s1
InChIKeyADCWTRKXPFBJRQ-PVNKXZQBSA-N
MW238.24 g/mol
LogP-4.72
Rot. Bonds7

About (5S,6R,7R)-1,2-diamino-3,5,6,7,8-pentahydroxyoctan-4-one

(5S,6R,7R)-1,2-diamino-3,5,6,7,8-pentahydroxyoctan-4-one (PubChem CID 91559405) has the molecular formula C8H18N2O6 and a molecular weight of 238.24 g/mol. Its IUPAC name is (5S,6R,7R)-1,2-diamino-3,5,6,7,8-pentahydroxyoctan-4-one.

Molecular Properties

Compound Name(5S,6R,7R)-1,2-diamino-3,5,6,7,8-pentahydroxyoctan-4-one
PubChem CID91559405
Molecular FormulaC8H18N2O6
Molecular Weight238.24 g/mol
Exact Mass238.12
IUPAC Name(5S,6R,7R)-1,2-diamino-3,5,6,7,8-pentahydroxyoctan-4-one
SMILESNCC(N)C(O)C(=O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C8H18N2O6/c9-1-3(10)5(13)7(15)8(16)6(14)4(12)2-11/h3-6,8,11-14,16H,1-2,9-10H2/t3?,4-,5?,6-,8+/m1/s1
InChIKeyADCWTRKXPFBJRQ-PVNKXZQBSA-N
XLogP-4.72
TPSA170.26 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500238.24
LogP ≤ 5-4.72
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

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Related Compounds

(2R,3R,4R,6R,7R,8S)-1,2,3,4,6,7,8,9-octahydroxynonan-5-one
CID 54572556
(3S,4R,5R)-1,1,3,4,5,6-hexahydroxyhexan-2-one
CID 150795410
(2S,3R,4S,6S,7S,8R,9R)-1,2,3,4,6,7,8,9-octahydroxydecan-5-one
CID 56619103
1,3,4,5,6-pentahydroxyhexan-2-one
CID 174437869
(3S,4R,5R)-1,3,4,5,6-pentahydroxy(2,5-13C2)hexan-2-one
CID 131873541
iron(3+);bis((3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one)
CID 157392156
azane;1,3,4,5,6-pentahydroxyhexan-2-one
CID 22315777
(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;(3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one
CID 87261503
carbamic acid;1,3,4,5,6-pentahydroxyhexan-2-one
CID 174808782
(5R,6S,7R)-3,5,6,7,8-pentahydroxyoctan-4-one
CID 141162248
(3S,4R,5R)-1-amino-1-deuterio-3,4,5,6-tetrahydroxyhexan-2-one
CID 141169470
guanidine;(3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one
CID 87184988

Frequently Asked Questions

What is the IUPAC name of (5S,6R,7R)-1,2-diamino-3,5,6,7,8-pentahydroxyoctan-4-one?
The IUPAC name of (5S,6R,7R)-1,2-diamino-3,5,6,7,8-pentahydroxyoctan-4-one (CID 91559405) is (5S,6R,7R)-1,2-diamino-3,5,6,7,8-pentahydroxyoctan-4-one.
What is the SMILES notation for (5S,6R,7R)-1,2-diamino-3,5,6,7,8-pentahydroxyoctan-4-one?
The canonical SMILES for (5S,6R,7R)-1,2-diamino-3,5,6,7,8-pentahydroxyoctan-4-one is NCC(N)C(O)C(=O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of (5S,6R,7R)-1,2-diamino-3,5,6,7,8-pentahydroxyoctan-4-one?
The InChIKey is ADCWTRKXPFBJRQ-PVNKXZQBSA-N. The full InChI is InChI=1S/C8H18N2O6/c9-1-3(10)5(13)7(15)8(16)6(14)4(12)2-11/h3-6,8,11-14,16H,1-2,9-10H2/t3?,4-,5?,6-,8+/m1/s1.
What are the key properties of (5S,6R,7R)-1,2-diamino-3,5,6,7,8-pentahydroxyoctan-4-one?
(5S,6R,7R)-1,2-diamino-3,5,6,7,8-pentahydroxyoctan-4-one has a molecular weight of 238.24 g/mol, XLogP of -4.72, 7 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R,7R)-1,2-diamino-3,5,6,7,8-pentahydroxyoctan-4-one is sourced from PubChem (CID 91559405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).