trimethyl-[(2S,3R,4S,5R)-3,4,5-trihydroxy-1-oxo-6-phosphonooxyhexan-2-yl]azanium

C9H21NO8P+ — CID 87445458

IUPACtrimethyl-[(2S,3R,4S,5R)-3,4,5-trihydroxy-1-oxo-6-phosphonooxyhexan-2-yl]azanium
SMILESC[N+](C)(C)[C@H](C=O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O
InChIInChI=1S/C9H20NO8P/c1-10(2,3)6(4-11)8(13)9(14)7(12)5-18-19(15,16)17/h4,6-9,12-14H,5H2,1-3H3,(H-,15,16,17)/p+1/t6-,7-,8-,9-/m1/s1
InChIKeyOMHAHSGRNYXESK-FNCVBFRFSA-O
MW302.24 g/mol
LogP-2.55
Rot. Bonds8

About trimethyl-[(2S,3R,4S,5R)-3,4,5-trihydroxy-1-oxo-6-phosphonooxyhexan-2-yl]azanium

trimethyl-[(2S,3R,4S,5R)-3,4,5-trihydroxy-1-oxo-6-phosphonooxyhexan-2-yl]azanium (PubChem CID 87445458) has the molecular formula C9H21NO8P+ and a molecular weight of 302.24 g/mol. Its IUPAC name is trimethyl-[(2S,3R,4S,5R)-3,4,5-trihydroxy-1-oxo-6-phosphonooxyhexan-2-yl]azanium.

Molecular Properties

Compound Nametrimethyl-[(2S,3R,4S,5R)-3,4,5-trihydroxy-1-oxo-6-phosphonooxyhexan-2-yl]azanium
PubChem CID87445458
Molecular FormulaC9H21NO8P+
Molecular Weight302.24 g/mol
Exact Mass302.10
IUPAC Nametrimethyl-[(2S,3R,4S,5R)-3,4,5-trihydroxy-1-oxo-6-phosphonooxyhexan-2-yl]azanium
SMILESC[N+](C)(C)[C@H](C=O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O
InChIInChI=1S/C9H20NO8P/c1-10(2,3)6(4-11)8(13)9(14)7(12)5-18-19(15,16)17/h4,6-9,12-14H,5H2,1-3H3,(H-,15,16,17)/p+1/t6-,7-,8-,9-/m1/s1
InChIKeyOMHAHSGRNYXESK-FNCVBFRFSA-O
XLogP-2.55
TPSA144.52 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.24
LogP ≤ 5-2.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[(2R,3S,4R,5R)-5-acetamido-2,3,4-trihydroxy-6-oxohexyl] dihydrogen phosphate
CID 150941
aldehydo-N-acetyl-D-mannosamine 6-phosphate
CID 16069986
N-acetyl-D-mannosamine 6-phosphate(2-)
CID 45266685
[(2R,3S,4R,5R)-5-acetamido-2,3,4-trihydroxy-6-oxo-hexoxy]phosphonic acid
CID 21918217
2-(acetylamino)-2-deoxy-6-O-phosphonato-D-glucose
CID 137349949
[(2R,3R,4R,5R)-2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl] phosphono hydrogen phosphate
CID 18648597
triacetyl-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]azanium
CID 22789786
(2R,3R,4S,5R)-2-(dimethylamino)-3,4,5,6-tetrahydroxyhexanal
CID 22798438
[(2R,3R,4R,5R)-2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl] dihydrogen phosphate
CID 22894549
2-(N-methylacetamido)-2-deoxy-d-glucose
CID 54024377
trimethyl-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]azanium
CID 87445785
N-dimethyl-d-glucosamine
CID 143646722

Frequently Asked Questions

What is the IUPAC name of trimethyl-[(2S,3R,4S,5R)-3,4,5-trihydroxy-1-oxo-6-phosphonooxyhexan-2-yl]azanium?
The IUPAC name of trimethyl-[(2S,3R,4S,5R)-3,4,5-trihydroxy-1-oxo-6-phosphonooxyhexan-2-yl]azanium (CID 87445458) is trimethyl-[(2S,3R,4S,5R)-3,4,5-trihydroxy-1-oxo-6-phosphonooxyhexan-2-yl]azanium.
What is the SMILES notation for trimethyl-[(2S,3R,4S,5R)-3,4,5-trihydroxy-1-oxo-6-phosphonooxyhexan-2-yl]azanium?
The canonical SMILES for trimethyl-[(2S,3R,4S,5R)-3,4,5-trihydroxy-1-oxo-6-phosphonooxyhexan-2-yl]azanium is C[N+](C)(C)[C@H](C=O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O.
What is the InChIKey of trimethyl-[(2S,3R,4S,5R)-3,4,5-trihydroxy-1-oxo-6-phosphonooxyhexan-2-yl]azanium?
The InChIKey is OMHAHSGRNYXESK-FNCVBFRFSA-O. The full InChI is InChI=1S/C9H20NO8P/c1-10(2,3)6(4-11)8(13)9(14)7(12)5-18-19(15,16)17/h4,6-9,12-14H,5H2,1-3H3,(H-,15,16,17)/p+1/t6-,7-,8-,9-/m1/s1.
What are the key properties of trimethyl-[(2S,3R,4S,5R)-3,4,5-trihydroxy-1-oxo-6-phosphonooxyhexan-2-yl]azanium?
trimethyl-[(2S,3R,4S,5R)-3,4,5-trihydroxy-1-oxo-6-phosphonooxyhexan-2-yl]azanium has a molecular weight of 302.24 g/mol, XLogP of -2.55, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[(2S,3R,4S,5R)-3,4,5-trihydroxy-1-oxo-6-phosphonooxyhexan-2-yl]azanium is sourced from PubChem (CID 87445458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).