[(2R,3S,4R,5R)-2,3,4-trihydroxy-6-oxo-5-(pentylamino)hexyl] dihydrogen phosphate

C11H24NO8P — CID 87576954

IUPAC[(2R,3S,4R,5R)-2,3,4-trihydroxy-6-oxo-5-(pentylamino)hexyl] dihydrogen phosphate
SMILESCCCCCN[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O
InChIInChI=1S/C11H24NO8P/c1-2-3-4-5-12-8(6-13)10(15)11(16)9(14)7-20-21(17,18)19/h6,8-12,14-16H,2-5,7H2,1H3,(H2,17,18,19)/t8-,9+,10+,11+/m0/s1
InChIKeyVUMTUAJYXPQJCX-LNFKQOIKSA-N
MW329.29 g/mol
LogP-1.47
Rot. Bonds12

About [(2R,3S,4R,5R)-2,3,4-trihydroxy-6-oxo-5-(pentylamino)hexyl] dihydrogen phosphate

[(2R,3S,4R,5R)-2,3,4-trihydroxy-6-oxo-5-(pentylamino)hexyl] dihydrogen phosphate (PubChem CID 87576954) has the molecular formula C11H24NO8P and a molecular weight of 329.29 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-2,3,4-trihydroxy-6-oxo-5-(pentylamino)hexyl] dihydrogen phosphate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-2,3,4-trihydroxy-6-oxo-5-(pentylamino)hexyl] dihydrogen phosphate
PubChem CID87576954
Molecular FormulaC11H24NO8P
Molecular Weight329.29 g/mol
Exact Mass329.12
IUPAC Name[(2R,3S,4R,5R)-2,3,4-trihydroxy-6-oxo-5-(pentylamino)hexyl] dihydrogen phosphate
SMILESCCCCCN[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O
InChIInChI=1S/C11H24NO8P/c1-2-3-4-5-12-8(6-13)10(15)11(16)9(14)7-20-21(17,18)19/h6,8-12,14-16H,2-5,7H2,1H3,(H2,17,18,19)/t8-,9+,10+,11+/m0/s1
InChIKeyVUMTUAJYXPQJCX-LNFKQOIKSA-N
XLogP-1.47
TPSA156.55 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.29
LogP ≤ 5-1.47
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] dihydrogen phosphate
CID 87521417
[(2R,3R,4S,5R)-2,3,4-trihydroxy-5-pentoxy-6-phosphonooxyhexyl] dihydrogen phosphate
CID 70689613
CID 89401296
CID 89401296
[(3S,4R,5R)-5-amino-2,3,4-trihydroxy-6-oxohexyl] dihydrogen phosphate
CID 45109785
[(2R,3S,4R,5S)-2,3,4,6-tetrahydroxy-5-(pentanoylamino)hexyl] dihydrogen phosphate
CID 504709
[(2R,3R,4R)-2,3,4-trihydroxy-5-oxo(513C)pentyl] dihydrogen phosphate
CID 14029335
CID 156594754
CID 156594754
CID 131881916
CID 131881916
[(2R,3R,4S,5S)-5-chloro-2,3,4-trihydroxy-6-oxohexyl] dihydrogen phosphate
CID 87935756
(3-chloro-2-hydroxypentadecyl) dihydrogen phosphate
CID 57241629
O-methylhydroxylamine;[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] dihydrogen phosphate
CID 87280261
trimethyl-[(2S,3R,4S,5R)-3,4,5-trihydroxy-1-oxo-6-phosphonooxyhexan-2-yl]azanium
CID 87445458

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-2,3,4-trihydroxy-6-oxo-5-(pentylamino)hexyl] dihydrogen phosphate?
The IUPAC name of [(2R,3S,4R,5R)-2,3,4-trihydroxy-6-oxo-5-(pentylamino)hexyl] dihydrogen phosphate (CID 87576954) is [(2R,3S,4R,5R)-2,3,4-trihydroxy-6-oxo-5-(pentylamino)hexyl] dihydrogen phosphate.
What is the SMILES notation for [(2R,3S,4R,5R)-2,3,4-trihydroxy-6-oxo-5-(pentylamino)hexyl] dihydrogen phosphate?
The canonical SMILES for [(2R,3S,4R,5R)-2,3,4-trihydroxy-6-oxo-5-(pentylamino)hexyl] dihydrogen phosphate is CCCCCN[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O.
What is the InChIKey of [(2R,3S,4R,5R)-2,3,4-trihydroxy-6-oxo-5-(pentylamino)hexyl] dihydrogen phosphate?
The InChIKey is VUMTUAJYXPQJCX-LNFKQOIKSA-N. The full InChI is InChI=1S/C11H24NO8P/c1-2-3-4-5-12-8(6-13)10(15)11(16)9(14)7-20-21(17,18)19/h6,8-12,14-16H,2-5,7H2,1H3,(H2,17,18,19)/t8-,9+,10+,11+/m0/s1.
What are the key properties of [(2R,3S,4R,5R)-2,3,4-trihydroxy-6-oxo-5-(pentylamino)hexyl] dihydrogen phosphate?
[(2R,3S,4R,5R)-2,3,4-trihydroxy-6-oxo-5-(pentylamino)hexyl] dihydrogen phosphate has a molecular weight of 329.29 g/mol, XLogP of -1.47, 12 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-2,3,4-trihydroxy-6-oxo-5-(pentylamino)hexyl] dihydrogen phosphate is sourced from PubChem (CID 87576954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).