[(2R,3R,4R,5R)-2-amino-4,5,6-trihydroxy-1-oxohexan-3-yl] [(2R,3R,4S)-2,3,4,6-tetrahydroxy-5-oxohexyl] hydrogen phosphate

C12H24NO13P — CID 18665423

IUPAC[(2R,3R,4R,5R)-2-amino-4,5,6-trihydroxy-1-oxohexan-3-yl] [(2R,3R,4S)-2,3,4,6-tetrahydroxy-5-oxohexyl] hydrogen phosphate
SMILESN[C@@H](C=O)[C@@H](OP(=O)(O)OC[C@@H](O)[C@@H](O)[C@H](O)C(=O)CO)[C@H](O)[C@H](O)CO
InChIInChI=1S/C12H24NO13P/c13-5(1-14)12(11(22)7(18)3-16)26-27(23,24)25-4-8(19)10(21)9(20)6(17)2-15/h1,5,7-12,15-16,18-22H,2-4,13H2,(H,23,24)/t5-,7+,8+,9+,10+,11+,12+/m0/s1
InChIKeyKKQXESRLGMCVSF-CHZZXXEHSA-N
MW421.29 g/mol
LogP-5.63
Rot. Bonds14

About [(2R,3R,4R,5R)-2-amino-4,5,6-trihydroxy-1-oxohexan-3-yl] [(2R,3R,4S)-2,3,4,6-tetrahydroxy-5-oxohexyl] hydrogen phosphate

[(2R,3R,4R,5R)-2-amino-4,5,6-trihydroxy-1-oxohexan-3-yl] [(2R,3R,4S)-2,3,4,6-tetrahydroxy-5-oxohexyl] hydrogen phosphate (PubChem CID 18665423) has the molecular formula C12H24NO13P and a molecular weight of 421.29 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-2-amino-4,5,6-trihydroxy-1-oxohexan-3-yl] [(2R,3R,4S)-2,3,4,6-tetrahydroxy-5-oxohexyl] hydrogen phosphate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-2-amino-4,5,6-trihydroxy-1-oxohexan-3-yl] [(2R,3R,4S)-2,3,4,6-tetrahydroxy-5-oxohexyl] hydrogen phosphate
PubChem CID18665423
Molecular FormulaC12H24NO13P
Molecular Weight421.29 g/mol
Exact Mass421.10
IUPAC Name[(2R,3R,4R,5R)-2-amino-4,5,6-trihydroxy-1-oxohexan-3-yl] [(2R,3R,4S)-2,3,4,6-tetrahydroxy-5-oxohexyl] hydrogen phosphate
SMILESN[C@@H](C=O)[C@@H](OP(=O)(O)OC[C@@H](O)[C@@H](O)[C@H](O)C(=O)CO)[C@H](O)[C@H](O)CO
InChIInChI=1S/C12H24NO13P/c13-5(1-14)12(11(22)7(18)3-16)26-27(23,24)25-4-8(19)10(21)9(20)6(17)2-15/h1,5,7-12,15-16,18-22H,2-4,13H2,(H,23,24)/t5-,7+,8+,9+,10+,11+,12+/m0/s1
InChIKeyKKQXESRLGMCVSF-CHZZXXEHSA-N
XLogP-5.63
TPSA257.53 Ų
H-Bond Donors9
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500421.29
LogP ≤ 5-5.63
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [(2R,3R,4R,5R)-2-amino-4,5,6-trihydroxy-1-oxohexan-3-yl] [(2R,3R,4S)-2,3,4,6-tetrahydroxy-5-oxohexyl] hydrogen phosphate with MolForge

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Related Compounds

[(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] [(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] hydrogen phosphate
CID 87912577
sodium;hydride;[(2R,3R,4S)-2,3,4,6-tetrahydroxy-5-oxohexyl] dihydrogen phosphate
CID 173404445
azane;platinum(2+);[(2R,3R,4S)-2,3,4,6-tetrahydroxy-5-oxohexyl] phosphate
CID 173440071
[(2R,3S,4S)-2,3,4,5-tetrahydroxypentyl] [(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl] hydrogen phosphate
CID 91851104
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
[(2R,3R,4S,5R)-2-amino-4,5,6-trihydroxy-1-oxohexan-3-yl] (3S,4R,5S)-3,4,5,6-tetrahydroxy-2-oxohexanoate
CID 91617241
[(2R,3S,4S)-2,3,4,6-tetrahydroxy-5-oxohexyl] phosphate
CID 23615358
zinc;2,3,4,5,6-pentahydroxyhexanoate;(2,3,4,6-tetrahydroxy-5-oxohexyl) hydrogen phosphate
CID 175106834
bis(2,3,4,5,6-pentahydroxyhexanal);1,3,4,5,6-pentahydroxyhexan-2-one
CID 174367583
(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal;(3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one
CID 87376223
[(2R,3R,4S,5S)-2,3,4,5-tetrahydroxy-6-oxohexyl] [(3S,4R,5R)-3,4,5-trihydroxy-2-oxo-6-phosphonooxyhexyl] hydrogen phosphate
CID 118659700

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-2-amino-4,5,6-trihydroxy-1-oxohexan-3-yl] [(2R,3R,4S)-2,3,4,6-tetrahydroxy-5-oxohexyl] hydrogen phosphate?
The IUPAC name of [(2R,3R,4R,5R)-2-amino-4,5,6-trihydroxy-1-oxohexan-3-yl] [(2R,3R,4S)-2,3,4,6-tetrahydroxy-5-oxohexyl] hydrogen phosphate (CID 18665423) is [(2R,3R,4R,5R)-2-amino-4,5,6-trihydroxy-1-oxohexan-3-yl] [(2R,3R,4S)-2,3,4,6-tetrahydroxy-5-oxohexyl] hydrogen phosphate.
What is the SMILES notation for [(2R,3R,4R,5R)-2-amino-4,5,6-trihydroxy-1-oxohexan-3-yl] [(2R,3R,4S)-2,3,4,6-tetrahydroxy-5-oxohexyl] hydrogen phosphate?
The canonical SMILES for [(2R,3R,4R,5R)-2-amino-4,5,6-trihydroxy-1-oxohexan-3-yl] [(2R,3R,4S)-2,3,4,6-tetrahydroxy-5-oxohexyl] hydrogen phosphate is N[C@@H](C=O)[C@@H](OP(=O)(O)OC[C@@H](O)[C@@H](O)[C@H](O)C(=O)CO)[C@H](O)[C@H](O)CO.
What is the InChIKey of [(2R,3R,4R,5R)-2-amino-4,5,6-trihydroxy-1-oxohexan-3-yl] [(2R,3R,4S)-2,3,4,6-tetrahydroxy-5-oxohexyl] hydrogen phosphate?
The InChIKey is KKQXESRLGMCVSF-CHZZXXEHSA-N. The full InChI is InChI=1S/C12H24NO13P/c13-5(1-14)12(11(22)7(18)3-16)26-27(23,24)25-4-8(19)10(21)9(20)6(17)2-15/h1,5,7-12,15-16,18-22H,2-4,13H2,(H,23,24)/t5-,7+,8+,9+,10+,11+,12+/m0/s1.
What are the key properties of [(2R,3R,4R,5R)-2-amino-4,5,6-trihydroxy-1-oxohexan-3-yl] [(2R,3R,4S)-2,3,4,6-tetrahydroxy-5-oxohexyl] hydrogen phosphate?
[(2R,3R,4R,5R)-2-amino-4,5,6-trihydroxy-1-oxohexan-3-yl] [(2R,3R,4S)-2,3,4,6-tetrahydroxy-5-oxohexyl] hydrogen phosphate has a molecular weight of 421.29 g/mol, XLogP of -5.63, 14 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-2-amino-4,5,6-trihydroxy-1-oxohexan-3-yl] [(2R,3R,4S)-2,3,4,6-tetrahydroxy-5-oxohexyl] hydrogen phosphate is sourced from PubChem (CID 18665423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).