[(2R,3S,4R,5R,6R)-5-amino-3,4,6-trihydroxy-6-methyloxan-2-yl]methyl dihydrogen phosphate

C7H16NO8P — CID 140558629

IUPAC[(2R,3S,4R,5R,6R)-5-amino-3,4,6-trihydroxy-6-methyloxan-2-yl]methyl dihydrogen phosphate
SMILESC[C@@]1(O)O[C@H](COP(=O)(O)O)[C@@H](O)[C@H](O)[C@H]1N
InChIInChI=1S/C7H16NO8P/c1-7(11)6(8)5(10)4(9)3(16-7)2-15-17(12,13)14/h3-6,9-11H,2,8H2,1H3,(H2,12,13,14)/t3-,4-,5+,6-,7-/m1/s1
InChIKeyDCBCIKKSFQHIKZ-XUUWZHRGSA-N
MW273.18 g/mol
LogP-2.75
Rot. Bonds3

About [(2R,3S,4R,5R,6R)-5-amino-3,4,6-trihydroxy-6-methyloxan-2-yl]methyl dihydrogen phosphate

[(2R,3S,4R,5R,6R)-5-amino-3,4,6-trihydroxy-6-methyloxan-2-yl]methyl dihydrogen phosphate (PubChem CID 140558629) has the molecular formula C7H16NO8P and a molecular weight of 273.18 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6R)-5-amino-3,4,6-trihydroxy-6-methyloxan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(2R,3S,4R,5R,6R)-5-amino-3,4,6-trihydroxy-6-methyloxan-2-yl]methyl dihydrogen phosphate
PubChem CID140558629
Molecular FormulaC7H16NO8P
Molecular Weight273.18 g/mol
Exact Mass273.06
IUPAC Name[(2R,3S,4R,5R,6R)-5-amino-3,4,6-trihydroxy-6-methyloxan-2-yl]methyl dihydrogen phosphate
SMILESC[C@@]1(O)O[C@H](COP(=O)(O)O)[C@@H](O)[C@H](O)[C@H]1N
InChIInChI=1S/C7H16NO8P/c1-7(11)6(8)5(10)4(9)3(16-7)2-15-17(12,13)14/h3-6,9-11H,2,8H2,1H3,(H2,12,13,14)/t3-,4-,5+,6-,7-/m1/s1
InChIKeyDCBCIKKSFQHIKZ-XUUWZHRGSA-N
XLogP-2.75
TPSA162.70 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500273.18
LogP ≤ 5-2.75
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)-3,4,5-trihydroxy-5-methyloxolan-2-yl]methyl dihydrogen phosphate
CID 135075716
(3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)-2-methyloxane-2,4,5-triol;azane
CID 172738013
[2,4-dihydroxy-3-methyl-5-(phosphonooxymethyl)oxolan-2-yl]methyl dihydrogen phosphate
CID 91461260
O-methylhydroxylamine;[(2R,3S,4S,5R)-3,4,5-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl dihydrogen phosphate
CID 67127490
(3S,4S,5R)-2,3,4-trihydroxy-5-(phosphonooxymethyl)oxolane-2-carboxylic acid
CID 56627390
[(2R,3R,5R)-3,4,5-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl dihydrogen phosphate
CID 24802142
[(2R,3S,4R)-3,4,5-trihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]methyl dihydrogen phosphate
CID 135053794
[(2R,3S,4R,5R)-5-amino-3,4-dihydroxy-6-methyloxan-2-yl]methyl dihydrogen phosphate
CID 140635283
[(2R,3S,4S)-3,4,5-trihydroxy-5-(phosphonooxy(113C)methyl)oxolan-2-yl]methyl dihydrogen phosphate
CID 139025284
[(2R,3S,4S,5R)-5-(fluoromethyl)-3,4,5-trihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 57324830
[(2R,3S,4R)-3,4-dihydroxy-5-methyloxolan-2-yl]methyl dihydrogen phosphate
CID 166808827
[(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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6R)-5-amino-3,4,6-trihydroxy-6-methyloxan-2-yl]methyl dihydrogen phosphate?
The IUPAC name of [(2R,3S,4R,5R,6R)-5-amino-3,4,6-trihydroxy-6-methyloxan-2-yl]methyl dihydrogen phosphate (CID 140558629) is [(2R,3S,4R,5R,6R)-5-amino-3,4,6-trihydroxy-6-methyloxan-2-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [(2R,3S,4R,5R,6R)-5-amino-3,4,6-trihydroxy-6-methyloxan-2-yl]methyl dihydrogen phosphate?
The canonical SMILES for [(2R,3S,4R,5R,6R)-5-amino-3,4,6-trihydroxy-6-methyloxan-2-yl]methyl dihydrogen phosphate is C[C@@]1(O)O[C@H](COP(=O)(O)O)[C@@H](O)[C@H](O)[C@H]1N.
What is the InChIKey of [(2R,3S,4R,5R,6R)-5-amino-3,4,6-trihydroxy-6-methyloxan-2-yl]methyl dihydrogen phosphate?
The InChIKey is DCBCIKKSFQHIKZ-XUUWZHRGSA-N. The full InChI is InChI=1S/C7H16NO8P/c1-7(11)6(8)5(10)4(9)3(16-7)2-15-17(12,13)14/h3-6,9-11H,2,8H2,1H3,(H2,12,13,14)/t3-,4-,5+,6-,7-/m1/s1.
What are the key properties of [(2R,3S,4R,5R,6R)-5-amino-3,4,6-trihydroxy-6-methyloxan-2-yl]methyl dihydrogen phosphate?
[(2R,3S,4R,5R,6R)-5-amino-3,4,6-trihydroxy-6-methyloxan-2-yl]methyl dihydrogen phosphate has a molecular weight of 273.18 g/mol, XLogP of -2.75, 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,6R)-5-amino-3,4,6-trihydroxy-6-methyloxan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 140558629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).