(2S,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-phosphonatooxypropyl]-2,4,5-trihydroxyoxane-2-carboxylate

C9H14O12P-3 — CID 90658185

IUPAC(2S,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-phosphonatooxypropyl]-2,4,5-trihydroxyoxane-2-carboxylate
SMILESO=C([O-])[C@]1(O)C[C@H](O)[C@@H](O)[C@H]([C@H](O)[C@H](O)COP(=O)([O-])[O-])O1
InChIInChI=1S/C9H17O12P/c10-3-1-9(16,8(14)15)21-7(5(3)12)6(13)4(11)2-20-22(17,18)19/h3-7,10-13,16H,1-2H2,(H,14,15)(H2,17,18,19)/p-3/t3-,4+,5+,6+,7+,9-/m0/s1
InChIKeyKIZXPTJSEKWTPW-YOQZMRDMSA-K
MW345.17 g/mol
LogP-6.50
Rot. Bonds6

About (2S,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-phosphonatooxypropyl]-2,4,5-trihydroxyoxane-2-carboxylate

(2S,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-phosphonatooxypropyl]-2,4,5-trihydroxyoxane-2-carboxylate (PubChem CID 90658185) has the molecular formula C9H14O12P-3 and a molecular weight of 345.17 g/mol. Its IUPAC name is (2S,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-phosphonatooxypropyl]-2,4,5-trihydroxyoxane-2-carboxylate.

Molecular Properties

Compound Name(2S,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-phosphonatooxypropyl]-2,4,5-trihydroxyoxane-2-carboxylate
PubChem CID90658185
Molecular FormulaC9H14O12P-3
Molecular Weight345.17 g/mol
Exact Mass345.02
IUPAC Name(2S,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-phosphonatooxypropyl]-2,4,5-trihydroxyoxane-2-carboxylate
SMILESO=C([O-])[C@]1(O)C[C@H](O)[C@@H](O)[C@H]([C@H](O)[C@H](O)COP(=O)([O-])[O-])O1
InChIInChI=1S/C9H17O12P/c10-3-1-9(16,8(14)15)21-7(5(3)12)6(13)4(11)2-20-22(17,18)19/h3-7,10-13,16H,1-2H2,(H,14,15)(H2,17,18,19)/p-3/t3-,4+,5+,6+,7+,9-/m0/s1
InChIKeyKIZXPTJSEKWTPW-YOQZMRDMSA-K
XLogP-6.50
TPSA222.93 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.17
LogP ≤ 5-6.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-phosphonatooxypropyl]-2,4,5-trihydroxyoxane-2-carboxylate?
The IUPAC name of (2S,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-phosphonatooxypropyl]-2,4,5-trihydroxyoxane-2-carboxylate (CID 90658185) is (2S,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-phosphonatooxypropyl]-2,4,5-trihydroxyoxane-2-carboxylate.
What is the SMILES notation for (2S,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-phosphonatooxypropyl]-2,4,5-trihydroxyoxane-2-carboxylate?
The canonical SMILES for (2S,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-phosphonatooxypropyl]-2,4,5-trihydroxyoxane-2-carboxylate is O=C([O-])[C@]1(O)C[C@H](O)[C@@H](O)[C@H]([C@H](O)[C@H](O)COP(=O)([O-])[O-])O1.
What is the InChIKey of (2S,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-phosphonatooxypropyl]-2,4,5-trihydroxyoxane-2-carboxylate?
The InChIKey is KIZXPTJSEKWTPW-YOQZMRDMSA-K. The full InChI is InChI=1S/C9H17O12P/c10-3-1-9(16,8(14)15)21-7(5(3)12)6(13)4(11)2-20-22(17,18)19/h3-7,10-13,16H,1-2H2,(H,14,15)(H2,17,18,19)/p-3/t3-,4+,5+,6+,7+,9-/m0/s1.
What are the key properties of (2S,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-phosphonatooxypropyl]-2,4,5-trihydroxyoxane-2-carboxylate?
(2S,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-phosphonatooxypropyl]-2,4,5-trihydroxyoxane-2-carboxylate has a molecular weight of 345.17 g/mol, XLogP of -6.50, 6 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-phosphonatooxypropyl]-2,4,5-trihydroxyoxane-2-carboxylate is sourced from PubChem (CID 90658185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).