[(2R,3R,4R,5R)-2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl] phosphono hydrogen phosphate

C8H17NO12P2 — CID 18648597

IUPAC[(2R,3R,4R,5R)-2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl] phosphono hydrogen phosphate
SMILESCC(=O)N[C@@H](C=O)[C@@H](OP(=O)(O)OP(=O)(O)O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C8H17NO12P2/c1-4(12)9-5(2-10)8(7(14)6(13)3-11)20-23(18,19)21-22(15,16)17/h2,5-8,11,13-14H,3H2,1H3,(H,9,12)(H,18,19)(H2,15,16,17)/t5-,6+,7+,8+/m0/s1
InChIKeyKPCASKIJDMPPIV-LXGUWJNJSA-N
MW381.17 g/mol
LogP-3.00
Rot. Bonds10

About [(2R,3R,4R,5R)-2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl] phosphono hydrogen phosphate

[(2R,3R,4R,5R)-2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl] phosphono hydrogen phosphate (PubChem CID 18648597) has the molecular formula C8H17NO12P2 and a molecular weight of 381.17 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl] phosphono hydrogen phosphate
PubChem CID18648597
Molecular FormulaC8H17NO12P2
Molecular Weight381.17 g/mol
Exact Mass381.02
IUPAC Name[(2R,3R,4R,5R)-2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl] phosphono hydrogen phosphate
SMILESCC(=O)N[C@@H](C=O)[C@@H](OP(=O)(O)OP(=O)(O)O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C8H17NO12P2/c1-4(12)9-5(2-10)8(7(14)6(13)3-11)20-23(18,19)21-22(15,16)17/h2,5-8,11,13-14H,3H2,1H3,(H,9,12)(H,18,19)(H2,15,16,17)/t5-,6+,7+,8+/m0/s1
InChIKeyKPCASKIJDMPPIV-LXGUWJNJSA-N
XLogP-3.00
TPSA220.15 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.17
LogP ≤ 5-3.00
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl] phosphono hydrogen phosphate?
The IUPAC name of [(2R,3R,4R,5R)-2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl] phosphono hydrogen phosphate (CID 18648597) is [(2R,3R,4R,5R)-2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl] phosphono hydrogen phosphate.
What is the SMILES notation for [(2R,3R,4R,5R)-2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl] phosphono hydrogen phosphate?
The canonical SMILES for [(2R,3R,4R,5R)-2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl] phosphono hydrogen phosphate is CC(=O)N[C@@H](C=O)[C@@H](OP(=O)(O)OP(=O)(O)O)[C@H](O)[C@H](O)CO.
What is the InChIKey of [(2R,3R,4R,5R)-2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl] phosphono hydrogen phosphate?
The InChIKey is KPCASKIJDMPPIV-LXGUWJNJSA-N. The full InChI is InChI=1S/C8H17NO12P2/c1-4(12)9-5(2-10)8(7(14)6(13)3-11)20-23(18,19)21-22(15,16)17/h2,5-8,11,13-14H,3H2,1H3,(H,9,12)(H,18,19)(H2,15,16,17)/t5-,6+,7+,8+/m0/s1.
What are the key properties of [(2R,3R,4R,5R)-2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl] phosphono hydrogen phosphate?
[(2R,3R,4R,5R)-2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl] phosphono hydrogen phosphate has a molecular weight of 381.17 g/mol, XLogP of -3.00, 10 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl] phosphono hydrogen phosphate is sourced from PubChem (CID 18648597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).