2-amino-2-(hydroxymethyl)propane-1,3-diol;(2R)-2,3-diphosphonooxypropanoic acid

C7H19NO13P2 — CID 71311656

IUPAC2-amino-2-(hydroxymethyl)propane-1,3-diol;(2R)-2,3-diphosphonooxypropanoic acid
SMILESNC(CO)(CO)CO.O=C(O)[C@@H](COP(=O)(O)O)OP(=O)(O)O
InChIInChI=1S/C4H11NO3.C3H8O10P2/c5-4(1-6,2-7)3-8;4-3(5)2(13-15(9,10)11)1-12-14(6,7)8/h6-8H,1-3,5H2;2H,1H2,(H,4,5)(H2,6,7,8)(H2,9,10,11)/t;2-/m.1/s1
InChIKeyAFLCPVTYYBNIHH-ARGLLVQISA-N
MW387.17 g/mol
LogP-3.68
Rot. Bonds9

About 2-amino-2-(hydroxymethyl)propane-1,3-diol;(2R)-2,3-diphosphonooxypropanoic acid

2-amino-2-(hydroxymethyl)propane-1,3-diol;(2R)-2,3-diphosphonooxypropanoic acid (PubChem CID 71311656) has the molecular formula C7H19NO13P2 and a molecular weight of 387.17 g/mol. Its IUPAC name is 2-amino-2-(hydroxymethyl)propane-1,3-diol;(2R)-2,3-diphosphonooxypropanoic acid.

Molecular Properties

Compound Name2-amino-2-(hydroxymethyl)propane-1,3-diol;(2R)-2,3-diphosphonooxypropanoic acid
PubChem CID71311656
Molecular FormulaC7H19NO13P2
Molecular Weight387.17 g/mol
Exact Mass387.03
IUPAC Name2-amino-2-(hydroxymethyl)propane-1,3-diol;(2R)-2,3-diphosphonooxypropanoic acid
SMILESNC(CO)(CO)CO.O=C(O)[C@@H](COP(=O)(O)O)OP(=O)(O)O
InChIInChI=1S/C4H11NO3.C3H8O10P2/c5-4(1-6,2-7)3-8;4-3(5)2(13-15(9,10)11)1-12-14(6,7)8/h6-8H,1-3,5H2;2H,1H2,(H,4,5)(H2,6,7,8)(H2,9,10,11)/t;2-/m.1/s1
InChIKeyAFLCPVTYYBNIHH-ARGLLVQISA-N
XLogP-3.68
TPSA257.53 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.17
LogP ≤ 5-3.68
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-carboxy-2-phosphonooxyethoxy)-hydroxyphosphoryl]oxy-2-phosphonooxypropanoic acid
CID 87534689
2-[(1-carboxy-2-phosphonooxyethoxy)-hydroxyphosphoryl]oxy-3-hydroxypropanoic acid
CID 54283572
2-amino-2-(hydroxymethyl)propane-1,3-diol;hydroxymethyl dihydrogen phosphate;methanamine
CID 88828638
2-amino-3-hydroxy-4-phosphonooxybutanoic acid
CID 1007
4-methyl-2-phosphonooxypentanoic acid
CID 123780215
2-amino-2-(hydroxymethyl)propane-1,3-diol;2,2-dichloroacetic acid
CID 134540684
(2S)-2-amino-3-phosphonooxypropanoic acid;propane-1,2,3-triol
CID 160724089
ethane-1,2-diol;1-phosphonooxypropan-2-yl dihydrogen phosphate;dihydrate
CID 173279617
2,3,4-trihydroxy-5-phosphonooxypentanoic acid
CID 3283969
[(2R)-2,3-dimethoxypropyl] dihydrogen phosphate
CID 118688296
2,3-dihydroxypropyl dihydrogen phosphate;2-methylprop-2-enoic acid
CID 159257312
[2-amino-2-(hydroxymethyl)but-3-enyl] dihydrogen phosphate
CID 121321605

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(hydroxymethyl)propane-1,3-diol;(2R)-2,3-diphosphonooxypropanoic acid?
The IUPAC name of 2-amino-2-(hydroxymethyl)propane-1,3-diol;(2R)-2,3-diphosphonooxypropanoic acid (CID 71311656) is 2-amino-2-(hydroxymethyl)propane-1,3-diol;(2R)-2,3-diphosphonooxypropanoic acid.
What is the SMILES notation for 2-amino-2-(hydroxymethyl)propane-1,3-diol;(2R)-2,3-diphosphonooxypropanoic acid?
The canonical SMILES for 2-amino-2-(hydroxymethyl)propane-1,3-diol;(2R)-2,3-diphosphonooxypropanoic acid is NC(CO)(CO)CO.O=C(O)[C@@H](COP(=O)(O)O)OP(=O)(O)O.
What is the InChIKey of 2-amino-2-(hydroxymethyl)propane-1,3-diol;(2R)-2,3-diphosphonooxypropanoic acid?
The InChIKey is AFLCPVTYYBNIHH-ARGLLVQISA-N. The full InChI is InChI=1S/C4H11NO3.C3H8O10P2/c5-4(1-6,2-7)3-8;4-3(5)2(13-15(9,10)11)1-12-14(6,7)8/h6-8H,1-3,5H2;2H,1H2,(H,4,5)(H2,6,7,8)(H2,9,10,11)/t;2-/m.1/s1.
What are the key properties of 2-amino-2-(hydroxymethyl)propane-1,3-diol;(2R)-2,3-diphosphonooxypropanoic acid?
2-amino-2-(hydroxymethyl)propane-1,3-diol;(2R)-2,3-diphosphonooxypropanoic acid has a molecular weight of 387.17 g/mol, XLogP of -3.68, 9 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(hydroxymethyl)propane-1,3-diol;(2R)-2,3-diphosphonooxypropanoic acid is sourced from PubChem (CID 71311656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).