[(2R,3S,4S,5R)-3-deuterio-3,5,6-trihydroxy-4-(18O)oxidanyloxan-2-yl]methyl dihydrogen phosphate

C6H13O9P — CID 10332946

IUPAC[(2R,3S,4S,5R)-3-deuterio-3,5,6-trihydroxy-4-(18O)oxidanyloxan-2-yl]methyl dihydrogen phosphate
SMILES[2H][C@]1(O)[C@H]([18OH])[C@@H](O)C(O)O[C@@H]1COP(=O)(O)O
InChIInChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6?/m1/s1/i3D,8+2
InChIKeyNBSCHQHZLSJFNQ-CNQRFSCISA-N
MW263.14 g/mol
LogP-3.10
Rot. Bonds3

About [(2R,3S,4S,5R)-3-deuterio-3,5,6-trihydroxy-4-(18O)oxidanyloxan-2-yl]methyl dihydrogen phosphate

[(2R,3S,4S,5R)-3-deuterio-3,5,6-trihydroxy-4-(18O)oxidanyloxan-2-yl]methyl dihydrogen phosphate (PubChem CID 10332946) has the molecular formula C6H13O9P and a molecular weight of 263.14 g/mol. Its IUPAC name is [(2R,3S,4S,5R)-3-deuterio-3,5,6-trihydroxy-4-(18O)oxidanyloxan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(2R,3S,4S,5R)-3-deuterio-3,5,6-trihydroxy-4-(18O)oxidanyloxan-2-yl]methyl dihydrogen phosphate
PubChem CID10332946
Molecular FormulaC6H13O9P
Molecular Weight263.14 g/mol
Exact Mass263.04
IUPAC Name[(2R,3S,4S,5R)-3-deuterio-3,5,6-trihydroxy-4-(18O)oxidanyloxan-2-yl]methyl dihydrogen phosphate
SMILES[2H][C@]1(O)[C@H]([18OH])[C@@H](O)C(O)O[C@@H]1COP(=O)(O)O
InChIInChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6?/m1/s1/i3D,8+2
InChIKeyNBSCHQHZLSJFNQ-CNQRFSCISA-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 ≤ 500263.14
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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Related Compounds

[(3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 167077165
[(2R,4S,5R)-3,4,5-trihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 91746440
[(2R,3S,4S,5S)-3,4,5-trihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 46876838
CID 131865245
CID 131865245
barium(2+);hydride;[(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl dihydrogen phosphate
CID 173352052
[(2R,3S,4S,5R,6R)-4-amino-3,5,6-trihydroxyoxan-2-yl]methyl dihydrogen phosphate
CID 10912218
[(2R,3S,4R,5R)-5-amino-3,4,6-trihydroxy(2,3,4,5,6-13C5)oxan-2-yl](113C)methyl dihydrogen phosphate;hydrate
CID 71317090
[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-2-yl]methyl dihydrogen phosphate
CID 91858270
CID 163774685
CID 163774685
[(2R,3S,4R)-3,4-dihydroxy-5-methyloxolan-2-yl]methyl dihydrogen phosphate
CID 166808827
hydroxy [(2R,3S,4R,5S)-3,4,5-trihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 171123123
[(2R,3S,4S,5S)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxyphosphonamidic acid
CID 167491505

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R)-3-deuterio-3,5,6-trihydroxy-4-(18O)oxidanyloxan-2-yl]methyl dihydrogen phosphate?
The IUPAC name of [(2R,3S,4S,5R)-3-deuterio-3,5,6-trihydroxy-4-(18O)oxidanyloxan-2-yl]methyl dihydrogen phosphate (CID 10332946) is [(2R,3S,4S,5R)-3-deuterio-3,5,6-trihydroxy-4-(18O)oxidanyloxan-2-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [(2R,3S,4S,5R)-3-deuterio-3,5,6-trihydroxy-4-(18O)oxidanyloxan-2-yl]methyl dihydrogen phosphate?
The canonical SMILES for [(2R,3S,4S,5R)-3-deuterio-3,5,6-trihydroxy-4-(18O)oxidanyloxan-2-yl]methyl dihydrogen phosphate is [2H][C@]1(O)[C@H]([18OH])[C@@H](O)C(O)O[C@@H]1COP(=O)(O)O.
What is the InChIKey of [(2R,3S,4S,5R)-3-deuterio-3,5,6-trihydroxy-4-(18O)oxidanyloxan-2-yl]methyl dihydrogen phosphate?
The InChIKey is NBSCHQHZLSJFNQ-CNQRFSCISA-N. The full InChI is InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6?/m1/s1/i3D,8+2.
What are the key properties of [(2R,3S,4S,5R)-3-deuterio-3,5,6-trihydroxy-4-(18O)oxidanyloxan-2-yl]methyl dihydrogen phosphate?
[(2R,3S,4S,5R)-3-deuterio-3,5,6-trihydroxy-4-(18O)oxidanyloxan-2-yl]methyl dihydrogen phosphate has a molecular weight of 263.14 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 [(2R,3S,4S,5R)-3-deuterio-3,5,6-trihydroxy-4-(18O)oxidanyloxan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 10332946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).