[(4R,5S)-5-amino-4,6,7-trihydroxy-2,3-dioxooctyl] dihydrogen phosphate

C8H16NO9P — CID 91551550

IUPAC[(4R,5S)-5-amino-4,6,7-trihydroxy-2,3-dioxooctyl] dihydrogen phosphate
SMILESCC(O)C(O)[C@H](N)[C@@H](O)C(=O)C(=O)COP(=O)(O)O
InChIInChI=1S/C8H16NO9P/c1-3(10)6(12)5(9)8(14)7(13)4(11)2-18-19(15,16)17/h3,5-6,8,10,12,14H,2,9H2,1H3,(H2,15,16,17)/t3?,5-,6?,8+/m0/s1
InChIKeySXVFGIDYRDIMFT-WSHVAKMNSA-N
MW301.19 g/mol
LogP-3.34
Rot. Bonds8

About [(4R,5S)-5-amino-4,6,7-trihydroxy-2,3-dioxooctyl] dihydrogen phosphate

[(4R,5S)-5-amino-4,6,7-trihydroxy-2,3-dioxooctyl] dihydrogen phosphate (PubChem CID 91551550) has the molecular formula C8H16NO9P and a molecular weight of 301.19 g/mol. Its IUPAC name is [(4R,5S)-5-amino-4,6,7-trihydroxy-2,3-dioxooctyl] dihydrogen phosphate.

Molecular Properties

Compound Name[(4R,5S)-5-amino-4,6,7-trihydroxy-2,3-dioxooctyl] dihydrogen phosphate
PubChem CID91551550
Molecular FormulaC8H16NO9P
Molecular Weight301.19 g/mol
Exact Mass301.06
IUPAC Name[(4R,5S)-5-amino-4,6,7-trihydroxy-2,3-dioxooctyl] dihydrogen phosphate
SMILESCC(O)C(O)[C@H](N)[C@@H](O)C(=O)C(=O)COP(=O)(O)O
InChIInChI=1S/C8H16NO9P/c1-3(10)6(12)5(9)8(14)7(13)4(11)2-18-19(15,16)17/h3,5-6,8,10,12,14H,2,9H2,1H3,(H2,15,16,17)/t3?,5-,6?,8+/m0/s1
InChIKeySXVFGIDYRDIMFT-WSHVAKMNSA-N
XLogP-3.34
TPSA187.61 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.19
LogP ≤ 5-3.34
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(4R,5S)-5-amino-4,6,7-trihydroxy-2,3-dioxooctyl] dihydrogen phosphate?
The IUPAC name of [(4R,5S)-5-amino-4,6,7-trihydroxy-2,3-dioxooctyl] dihydrogen phosphate (CID 91551550) is [(4R,5S)-5-amino-4,6,7-trihydroxy-2,3-dioxooctyl] dihydrogen phosphate.
What is the SMILES notation for [(4R,5S)-5-amino-4,6,7-trihydroxy-2,3-dioxooctyl] dihydrogen phosphate?
The canonical SMILES for [(4R,5S)-5-amino-4,6,7-trihydroxy-2,3-dioxooctyl] dihydrogen phosphate is CC(O)C(O)[C@H](N)[C@@H](O)C(=O)C(=O)COP(=O)(O)O.
What is the InChIKey of [(4R,5S)-5-amino-4,6,7-trihydroxy-2,3-dioxooctyl] dihydrogen phosphate?
The InChIKey is SXVFGIDYRDIMFT-WSHVAKMNSA-N. The full InChI is InChI=1S/C8H16NO9P/c1-3(10)6(12)5(9)8(14)7(13)4(11)2-18-19(15,16)17/h3,5-6,8,10,12,14H,2,9H2,1H3,(H2,15,16,17)/t3?,5-,6?,8+/m0/s1.
What are the key properties of [(4R,5S)-5-amino-4,6,7-trihydroxy-2,3-dioxooctyl] dihydrogen phosphate?
[(4R,5S)-5-amino-4,6,7-trihydroxy-2,3-dioxooctyl] dihydrogen phosphate has a molecular weight of 301.19 g/mol, XLogP of -3.34, 8 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5S)-5-amino-4,6,7-trihydroxy-2,3-dioxooctyl] dihydrogen phosphate is sourced from PubChem (CID 91551550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).