(2R,3R,4R,5S)-6-aminohexane-1,2,3,4,5-pentol;phosphoric acid

C6H18NO9P — CID 87218150

IUPAC(2R,3R,4R,5S)-6-aminohexane-1,2,3,4,5-pentol;phosphoric acid
SMILESNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=P(O)(O)O
InChIInChI=1S/C6H15NO5.H3O4P/c7-1-3(9)5(11)6(12)4(10)2-8;1-5(2,3)4/h3-6,8-12H,1-2,7H2;(H3,1,2,3,4)/t3-,4+,5+,6+;/m0./s1
InChIKeySPXYWHJQHHTNOR-BTVCFUMJSA-N
MW279.18 g/mol
LogP-4.55
Rot. Bonds5

About (2R,3R,4R,5S)-6-aminohexane-1,2,3,4,5-pentol;phosphoric acid

(2R,3R,4R,5S)-6-aminohexane-1,2,3,4,5-pentol;phosphoric acid (PubChem CID 87218150) has the molecular formula C6H18NO9P and a molecular weight of 279.18 g/mol. Its IUPAC name is (2R,3R,4R,5S)-6-aminohexane-1,2,3,4,5-pentol;phosphoric acid.

Molecular Properties

Compound Name(2R,3R,4R,5S)-6-aminohexane-1,2,3,4,5-pentol;phosphoric acid
PubChem CID87218150
Molecular FormulaC6H18NO9P
Molecular Weight279.18 g/mol
Exact Mass279.07
IUPAC Name(2R,3R,4R,5S)-6-aminohexane-1,2,3,4,5-pentol;phosphoric acid
SMILESNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=P(O)(O)O
InChIInChI=1S/C6H15NO5.H3O4P/c7-1-3(9)5(11)6(12)4(10)2-8;1-5(2,3)4/h3-6,8-12H,1-2,7H2;(H3,1,2,3,4)/t3-,4+,5+,6+;/m0./s1
InChIKeySPXYWHJQHHTNOR-BTVCFUMJSA-N
XLogP-4.55
TPSA204.93 Ų
H-Bond Donors9
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500279.18
LogP ≤ 5-4.55
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(2R,3S,4S,5R)-6-aminohexane-1,2,3,4,5-pentol
CID 22863347
magnesium;(2R,3R,4R,5S)-6-aminohexane-1,2,3,4,5-pentol;hydride
CID 173212793
(2R,3R,4R,5S)-6-aminohexane-1,2,3,4,5-pentol;(2R,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexanoic acid
CID 87972607
acetic acid;(2R,3S,4R)-5-aminopentane-1,2,3,4-tetrol
CID 46915821
(2R,3S)-pentane-1,2,3,4-tetrol;phosphoric acid
CID 159509366
pentane-1,2,3,4-tetrol;phosphoric acid
CID 174620761
(2S,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexanal;phosphoric acid
CID 159752699
(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
(2R,3S,4R,6R)-7-amino-5-methylheptane-1,2,3,4,6-pentol
CID 155375199
(6-amino-2,3,4,5-tetrahydroxyhexyl) dihydrogen phosphate
CID 175109402

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-6-aminohexane-1,2,3,4,5-pentol;phosphoric acid?
The IUPAC name of (2R,3R,4R,5S)-6-aminohexane-1,2,3,4,5-pentol;phosphoric acid (CID 87218150) is (2R,3R,4R,5S)-6-aminohexane-1,2,3,4,5-pentol;phosphoric acid.
What is the SMILES notation for (2R,3R,4R,5S)-6-aminohexane-1,2,3,4,5-pentol;phosphoric acid?
The canonical SMILES for (2R,3R,4R,5S)-6-aminohexane-1,2,3,4,5-pentol;phosphoric acid is NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=P(O)(O)O.
What is the InChIKey of (2R,3R,4R,5S)-6-aminohexane-1,2,3,4,5-pentol;phosphoric acid?
The InChIKey is SPXYWHJQHHTNOR-BTVCFUMJSA-N. The full InChI is InChI=1S/C6H15NO5.H3O4P/c7-1-3(9)5(11)6(12)4(10)2-8;1-5(2,3)4/h3-6,8-12H,1-2,7H2;(H3,1,2,3,4)/t3-,4+,5+,6+;/m0./s1.
What are the key properties of (2R,3R,4R,5S)-6-aminohexane-1,2,3,4,5-pentol;phosphoric acid?
(2R,3R,4R,5S)-6-aminohexane-1,2,3,4,5-pentol;phosphoric acid has a molecular weight of 279.18 g/mol, XLogP of -4.55, 5 rotatable bonds, 9 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-6-aminohexane-1,2,3,4,5-pentol;phosphoric acid is sourced from PubChem (CID 87218150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).