[(2S,3S,4R,5R)-2,3,4,5-tetrahydroxy(213C)oxan-2-yl]methyl dihydrogen phosphate

C6H13O9P — CID 52916946

IUPAC[(2S,3S,4R,5R)-2,3,4,5-tetrahydroxy(213C)oxan-2-yl]methyl dihydrogen phosphate
SMILESO=P(O)(O)OC[13C@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C6H13O9P/c7-3-1-14-6(10,5(9)4(3)8)2-15-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/t3-,4-,5+,6+/m1/s1/i6+1
InChIKeyHXRNACQBNUPKDX-DWMNKYAUSA-N
MW261.13 g/mol
LogP-3.10
Rot. Bonds3

About [(2S,3S,4R,5R)-2,3,4,5-tetrahydroxy(213C)oxan-2-yl]methyl dihydrogen phosphate

[(2S,3S,4R,5R)-2,3,4,5-tetrahydroxy(213C)oxan-2-yl]methyl dihydrogen phosphate (PubChem CID 52916946) has the molecular formula C6H13O9P and a molecular weight of 261.13 g/mol. Its IUPAC name is [(2S,3S,4R,5R)-2,3,4,5-tetrahydroxy(213C)oxan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(2S,3S,4R,5R)-2,3,4,5-tetrahydroxy(213C)oxan-2-yl]methyl dihydrogen phosphate
PubChem CID52916946
Molecular FormulaC6H13O9P
Molecular Weight261.13 g/mol
Exact Mass261.03
IUPAC Name[(2S,3S,4R,5R)-2,3,4,5-tetrahydroxy(213C)oxan-2-yl]methyl dihydrogen phosphate
SMILESO=P(O)(O)OC[13C@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C6H13O9P/c7-3-1-14-6(10,5(9)4(3)8)2-15-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/t3-,4-,5+,6+/m1/s1/i6+1
InChIKeyHXRNACQBNUPKDX-DWMNKYAUSA-N
XLogP-3.10
TPSA156.91 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500261.13
LogP ≤ 5-3.10
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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,3S,4R,5R)-2,3,4,5-tetrahydroxy(213C)oxan-2-yl]methyl dihydrogen phosphate?
The IUPAC name of [(2S,3S,4R,5R)-2,3,4,5-tetrahydroxy(213C)oxan-2-yl]methyl dihydrogen phosphate (CID 52916946) is [(2S,3S,4R,5R)-2,3,4,5-tetrahydroxy(213C)oxan-2-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [(2S,3S,4R,5R)-2,3,4,5-tetrahydroxy(213C)oxan-2-yl]methyl dihydrogen phosphate?
The canonical SMILES for [(2S,3S,4R,5R)-2,3,4,5-tetrahydroxy(213C)oxan-2-yl]methyl dihydrogen phosphate is O=P(O)(O)OC[13C@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of [(2S,3S,4R,5R)-2,3,4,5-tetrahydroxy(213C)oxan-2-yl]methyl dihydrogen phosphate?
The InChIKey is HXRNACQBNUPKDX-DWMNKYAUSA-N. The full InChI is InChI=1S/C6H13O9P/c7-3-1-14-6(10,5(9)4(3)8)2-15-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/t3-,4-,5+,6+/m1/s1/i6+1.
What are the key properties of [(2S,3S,4R,5R)-2,3,4,5-tetrahydroxy(213C)oxan-2-yl]methyl dihydrogen phosphate?
[(2S,3S,4R,5R)-2,3,4,5-tetrahydroxy(213C)oxan-2-yl]methyl dihydrogen phosphate has a molecular weight of 261.13 g/mol, XLogP of -3.10, 3 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5R)-2,3,4,5-tetrahydroxy(213C)oxan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 52916946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).