[[(3R)-4-amino-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-hydroxyphosphoryl] methyl hydrogen phosphate

C7H17NO9P2 — CID 118797877

IUPAC[[(3R)-4-amino-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-hydroxyphosphoryl] methyl hydrogen phosphate
SMILESCOP(=O)(O)OP(=O)(O)OCC(C)(C)[C@@H](O)C(N)=O
InChIInChI=1S/C7H17NO9P2/c1-7(2,5(9)6(8)10)4-16-19(13,14)17-18(11,12)15-3/h5,9H,4H2,1-3H3,(H2,8,10)(H,11,12)(H,13,14)/t5-/m0/s1
InChIKeyAHXCJIFUZFNMCS-YFKPBYRVSA-N
MW321.16 g/mol
LogP-0.26
Rot. Bonds8

About [[(3R)-4-amino-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-hydroxyphosphoryl] methyl hydrogen phosphate

[[(3R)-4-amino-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-hydroxyphosphoryl] methyl hydrogen phosphate (PubChem CID 118797877) has the molecular formula C7H17NO9P2 and a molecular weight of 321.16 g/mol. Its IUPAC name is [[(3R)-4-amino-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-hydroxyphosphoryl] methyl hydrogen phosphate.

Molecular Properties

Compound Name[[(3R)-4-amino-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-hydroxyphosphoryl] methyl hydrogen phosphate
PubChem CID118797877
Molecular FormulaC7H17NO9P2
Molecular Weight321.16 g/mol
Exact Mass321.04
IUPAC Name[[(3R)-4-amino-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-hydroxyphosphoryl] methyl hydrogen phosphate
SMILESCOP(=O)(O)OP(=O)(O)OCC(C)(C)[C@@H](O)C(N)=O
InChIInChI=1S/C7H17NO9P2/c1-7(2,5(9)6(8)10)4-16-19(13,14)17-18(11,12)15-3/h5,9H,4H2,1-3H3,(H2,8,10)(H,11,12)(H,13,14)/t5-/m0/s1
InChIKeyAHXCJIFUZFNMCS-YFKPBYRVSA-N
XLogP-0.26
TPSA165.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.16
LogP ≤ 5-0.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(2-amino-2-methylpropoxy)-hydroxyphosphoryl] (2-amino-2-methylpropyl) hydrogen phosphate
CID 102093654
ethane;[3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(propylamino)propyl]amino]butyl] methyl hydrogen phosphate
CID 142383794
(2R)-2-hydroxy-3,3-dimethylpentanamide
CID 126746768
ethane;[3-hydroxy-4-[[3-[[(3E)-3-methoxyiminobutyl]amino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] methyl hydrogen phosphate
CID 142463808
tert-butyl [3-hydroxy-4-(2-iodoethylamino)-2,2-dimethyl-4-oxobutyl] hydrogen phosphate
CID 126656888
ethane;[3-hydroxy-4-[[3-[[(2E)-2-methoxyiminopropyl]amino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] methyl hydrogen phosphate
CID 163384907
azane;[ethoxy(hydroxy)phosphoryl] ethyl hydrogen phosphate
CID 173014442
ethene;methyl 2,2,2-trifluoroethyl hydrogen phosphate
CID 161228168
(4-amino-4-oxobutyl) methyl hydrogen phosphate
CID 89393269
tert-butyl 2-[hydroxy-[2-[hydroxy(methoxy)phosphoryl]oxyethoxy]phosphoryl]oxyethyl hydrogen phosphate
CID 157111782
azane;methyl phosphono hydrogen phosphate
CID 175124465
diethyl hydrogen phosphate;dimethyl hydrogen phosphate;dihydrochloride
CID 173401897

Frequently Asked Questions

What is the IUPAC name of [[(3R)-4-amino-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-hydroxyphosphoryl] methyl hydrogen phosphate?
The IUPAC name of [[(3R)-4-amino-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-hydroxyphosphoryl] methyl hydrogen phosphate (CID 118797877) is [[(3R)-4-amino-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-hydroxyphosphoryl] methyl hydrogen phosphate.
What is the SMILES notation for [[(3R)-4-amino-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-hydroxyphosphoryl] methyl hydrogen phosphate?
The canonical SMILES for [[(3R)-4-amino-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-hydroxyphosphoryl] methyl hydrogen phosphate is COP(=O)(O)OP(=O)(O)OCC(C)(C)[C@@H](O)C(N)=O.
What is the InChIKey of [[(3R)-4-amino-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-hydroxyphosphoryl] methyl hydrogen phosphate?
The InChIKey is AHXCJIFUZFNMCS-YFKPBYRVSA-N. The full InChI is InChI=1S/C7H17NO9P2/c1-7(2,5(9)6(8)10)4-16-19(13,14)17-18(11,12)15-3/h5,9H,4H2,1-3H3,(H2,8,10)(H,11,12)(H,13,14)/t5-/m0/s1.
What are the key properties of [[(3R)-4-amino-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-hydroxyphosphoryl] methyl hydrogen phosphate?
[[(3R)-4-amino-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-hydroxyphosphoryl] methyl hydrogen phosphate has a molecular weight of 321.16 g/mol, XLogP of -0.26, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[(3R)-4-amino-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-hydroxyphosphoryl] methyl hydrogen phosphate is sourced from PubChem (CID 118797877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).