[(2R,3S,4R,5R)-5-amino-3,4,6-trihydroxy(2,3,4,5,6-13C5)oxan-2-yl](113C)methyl dihydrogen phosphate;hydrate

C6H16NO9P — CID 71317090

IUPAC[(2R,3S,4R,5R)-5-amino-3,4,6-trihydroxy(2,3,4,5,6-13C5)oxan-2-yl](113C)methyl dihydrogen phosphate;hydrate
SMILESN[13C@H]1[13CH](O)O[13C@H]([13CH2]OP(=O)(O)O)[13C@@H](O)[13C@@H]1O.O
InChIInChI=1S/C6H14NO8P.H2O/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13;/h2-6,8-10H,1,7H2,(H2,11,12,13);1H2/t2-,3-,4-,5-,6?;/m1./s1/i1+1,2+1,3+1,4+1,5+1,6+1;
InChIKeyWFVOZJAYZYVDTL-CBIGNMKJSA-N
MW283.12 g/mol
LogP-3.96
Rot. Bonds3

About [(2R,3S,4R,5R)-5-amino-3,4,6-trihydroxy(2,3,4,5,6-13C5)oxan-2-yl](113C)methyl dihydrogen phosphate;hydrate

[(2R,3S,4R,5R)-5-amino-3,4,6-trihydroxy(2,3,4,5,6-13C5)oxan-2-yl](113C)methyl dihydrogen phosphate;hydrate (PubChem CID 71317090) has the molecular formula C6H16NO9P and a molecular weight of 283.12 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-amino-3,4,6-trihydroxy(2,3,4,5,6-13C5)oxan-2-yl](113C)methyl dihydrogen phosphate;hydrate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-amino-3,4,6-trihydroxy(2,3,4,5,6-13C5)oxan-2-yl](113C)methyl dihydrogen phosphate;hydrate
PubChem CID71317090
Molecular FormulaC6H16NO9P
Molecular Weight283.12 g/mol
Exact Mass283.08
IUPAC Name[(2R,3S,4R,5R)-5-amino-3,4,6-trihydroxy(2,3,4,5,6-13C5)oxan-2-yl](113C)methyl dihydrogen phosphate;hydrate
SMILESN[13C@H]1[13CH](O)O[13C@H]([13CH2]OP(=O)(O)O)[13C@@H](O)[13C@@H]1O.O
InChIInChI=1S/C6H14NO8P.H2O/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13;/h2-6,8-10H,1,7H2,(H2,11,12,13);1H2/t2-,3-,4-,5-,6?;/m1./s1/i1+1,2+1,3+1,4+1,5+1,6+1;
InChIKeyWFVOZJAYZYVDTL-CBIGNMKJSA-N
XLogP-3.96
TPSA194.20 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500283.12
LogP ≤ 5-3.96
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

[(2R,3S,4S,5R,6R)-4-amino-3,5,6-trihydroxyoxan-2-yl]methyl dihydrogen phosphate
CID 10912218
[(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
sodium [(2R,3S,4R,5R)-5-amino-3,4,6-trihydroxyoxan-2-yl]methyl hydrogen phosphate
CID 90476501
[(2R,3S,4R,5R)-5-amino-3,4-dihydroxy-6-methyloxan-2-yl]methyl dihydrogen phosphate
CID 140635283
CID 131865245
CID 131865245
barium(2+);hydride;[(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl dihydrogen phosphate
CID 173352052
2-amino-4-methylsulfanylbutanoic acid;[(2R,3S,4R,5R)-5-amino-3,4,6-trihydroxyoxan-2-yl]methyl dihydrogen phosphate
CID 174409853
[(3S,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(phosphonooxymethyl)oxan-2-yl] acetate
CID 174982099
(2R,3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;(2,3,4,5,6-pentaphosphonooxycyclohexyl) dihydrogen phosphate
CID 11308901
[(2R,3S,4R)-3,4-dihydroxy-5-methyloxolan-2-yl]methyl dihydrogen phosphate
CID 166808827

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-amino-3,4,6-trihydroxy(2,3,4,5,6-13C5)oxan-2-yl](113C)methyl dihydrogen phosphate;hydrate?
The IUPAC name of [(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) is [(2R,3S,4R,5R)-5-amino-3,4,6-trihydroxy(2,3,4,5,6-13C5)oxan-2-yl](113C)methyl dihydrogen phosphate;hydrate.
What is the SMILES notation for [(2R,3S,4R,5R)-5-amino-3,4,6-trihydroxy(2,3,4,5,6-13C5)oxan-2-yl](113C)methyl dihydrogen phosphate;hydrate?
The canonical SMILES for [(2R,3S,4R,5R)-5-amino-3,4,6-trihydroxy(2,3,4,5,6-13C5)oxan-2-yl](113C)methyl dihydrogen phosphate;hydrate is N[13C@H]1[13CH](O)O[13C@H]([13CH2]OP(=O)(O)O)[13C@@H](O)[13C@@H]1O.O.
What is the InChIKey of [(2R,3S,4R,5R)-5-amino-3,4,6-trihydroxy(2,3,4,5,6-13C5)oxan-2-yl](113C)methyl dihydrogen phosphate;hydrate?
The InChIKey is WFVOZJAYZYVDTL-CBIGNMKJSA-N. The full InChI is InChI=1S/C6H14NO8P.H2O/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13;/h2-6,8-10H,1,7H2,(H2,11,12,13);1H2/t2-,3-,4-,5-,6?;/m1./s1/i1+1,2+1,3+1,4+1,5+1,6+1;.
What are the key properties of [(2R,3S,4R,5R)-5-amino-3,4,6-trihydroxy(2,3,4,5,6-13C5)oxan-2-yl](113C)methyl dihydrogen phosphate;hydrate?
[(2R,3S,4R,5R)-5-amino-3,4,6-trihydroxy(2,3,4,5,6-13C5)oxan-2-yl](113C)methyl dihydrogen phosphate;hydrate has a molecular weight of 283.12 g/mol, XLogP of -3.96, 3 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-amino-3,4,6-trihydroxy(2,3,4,5,6-13C5)oxan-2-yl](113C)methyl dihydrogen phosphate;hydrate is sourced from PubChem (CID 71317090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).