[[(2R,3R,4R)-4-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-3-hydroxy-2-methoxy-2-methylbutoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;methanamine

C14H28FN6O13P3 — CID 144985388

IUPAC[[(2R,3R,4R)-4-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-3-hydroxy-2-methoxy-2-methylbutoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;methanamine
SMILESCCOc1nc(N)nc2c1ncn2[C@H](F)[C@H](O)[C@@](C)(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)OC.CN
InChIInChI=1S/C13H23FN5O13P3.CH5N/c1-4-29-11-7-10(17-12(15)18-11)19(6-16-7)9(14)8(20)13(2,28-3)5-30-34(24,25)32-35(26,27)31-33(21,22)23;1-2/h6,8-9,20H,4-5H2,1-3H3,(H,24,25)(H,26,27)(H2,15,17,18)(H2,21,22,23);2H2,1H3/t8-,9-,13+;/m0./s1
InChIKeyQNYGYYGOKGKJLB-AHIYPLQFSA-N
MW600.33 g/mol
LogP-0.04
Rot. Bonds13

About [[(2R,3R,4R)-4-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-3-hydroxy-2-methoxy-2-methylbutoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;methanamine

[[(2R,3R,4R)-4-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-3-hydroxy-2-methoxy-2-methylbutoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;methanamine (PubChem CID 144985388) has the molecular formula C14H28FN6O13P3 and a molecular weight of 600.33 g/mol. Its IUPAC name is [[(2R,3R,4R)-4-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-3-hydroxy-2-methoxy-2-methylbutoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;methanamine.

Molecular Properties

Compound Name[[(2R,3R,4R)-4-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-3-hydroxy-2-methoxy-2-methylbutoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;methanamine
PubChem CID144985388
Molecular FormulaC14H28FN6O13P3
Molecular Weight600.33 g/mol
Exact Mass600.09
IUPAC Name[[(2R,3R,4R)-4-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-3-hydroxy-2-methoxy-2-methylbutoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;methanamine
SMILESCCOc1nc(N)nc2c1ncn2[C@H](F)[C@H](O)[C@@](C)(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)OC.CN
InChIInChI=1S/C13H23FN5O13P3.CH5N/c1-4-29-11-7-10(17-12(15)18-11)19(6-16-7)9(14)8(20)13(2,28-3)5-30-34(24,25)32-35(26,27)31-33(21,22)23;1-2/h6,8-9,20H,4-5H2,1-3H3,(H,24,25)(H,26,27)(H2,15,17,18)(H2,21,22,23);2H2,1H3/t8-,9-,13+;/m0./s1
InChIKeyQNYGYYGOKGKJLB-AHIYPLQFSA-N
XLogP-0.04
TPSA294.15 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500600.33
LogP ≤ 5-0.04
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze [[(2R,3R,4R)-4-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-3-hydroxy-2-methoxy-2-methylbutoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;methanamine with MolForge

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Related Compounds

(2R,3R,4R)-4-(2-amino-6-ethoxypurin-9-yl)-2-(aminomethyl)-4-fluoro-2-methoxybutane-1,3-diol
CID 144766941
[[5-(2-amino-6-ethoxypurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 85319660
[[(1R,3R,4R,7S)-3-(2-amino-6-ethoxypurin-9-yl)-7-azido-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 90125382
[[(2S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2S,4R,5R)-5-(2,6-diaminopurin-9-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 157228297
[[(2R,3S,4S,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 87288297
6-ethoxy-9-N-ethylpurine-2,9-diamine
CID 123136405
propan-2-yl (2R)-2-[[2-[(1R,2R)-1-(2-amino-6-ethoxypurin-9-yl)-2-fluoro-3-hydroxy-2-methylpropoxy]ethoxy-phenoxyphosphoryl]amino]propanoate
CID 122551731
ethyl (2S)-2-[[[(2R,3S)-2-[(1R)-1-(2-amino-6-ethoxypurin-9-yl)-2-azidoethoxy]-3-hydroxybutoxy]-phenoxyphosphoryl]amino]propanoate
CID 70914668
[(2R,3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methyl dihydrogen phosphate
CID 53466215
cyclohexyl 2-[[[(2S,3S,4R)-4-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-3-hydroxy-2-methoxypentoxy]-phenoxyphosphoryl]amino]propanoate
CID 144654123
[[(2S)-2-[(1R)-1-(2-amino-6-oxo-1H-purin-9-yl)-2-oxoethoxy]-3-oxopropoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 135445733
2,2-dimethylpropyl 2-[[[2-[(2-amino-6-ethoxypurin-9-yl)methoxy]-2-fluoro-3,4-dihydroxypentoxy]-phenoxyphosphoryl]amino]propanoate
CID 123827939

Frequently Asked Questions

What is the IUPAC name of [[(2R,3R,4R)-4-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-3-hydroxy-2-methoxy-2-methylbutoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;methanamine?
The IUPAC name of [[(2R,3R,4R)-4-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-3-hydroxy-2-methoxy-2-methylbutoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;methanamine (CID 144985388) is [[(2R,3R,4R)-4-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-3-hydroxy-2-methoxy-2-methylbutoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;methanamine.
What is the SMILES notation for [[(2R,3R,4R)-4-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-3-hydroxy-2-methoxy-2-methylbutoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;methanamine?
The canonical SMILES for [[(2R,3R,4R)-4-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-3-hydroxy-2-methoxy-2-methylbutoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;methanamine is CCOc1nc(N)nc2c1ncn2[C@H](F)[C@H](O)[C@@](C)(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)OC.CN.
What is the InChIKey of [[(2R,3R,4R)-4-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-3-hydroxy-2-methoxy-2-methylbutoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;methanamine?
The InChIKey is QNYGYYGOKGKJLB-AHIYPLQFSA-N. The full InChI is InChI=1S/C13H23FN5O13P3.CH5N/c1-4-29-11-7-10(17-12(15)18-11)19(6-16-7)9(14)8(20)13(2,28-3)5-30-34(24,25)32-35(26,27)31-33(21,22)23;1-2/h6,8-9,20H,4-5H2,1-3H3,(H,24,25)(H,26,27)(H2,15,17,18)(H2,21,22,23);2H2,1H3/t8-,9-,13+;/m0./s1.
What are the key properties of [[(2R,3R,4R)-4-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-3-hydroxy-2-methoxy-2-methylbutoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;methanamine?
[[(2R,3R,4R)-4-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-3-hydroxy-2-methoxy-2-methylbutoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;methanamine has a molecular weight of 600.33 g/mol, XLogP of -0.04, 13 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,3R,4R)-4-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-3-hydroxy-2-methoxy-2-methylbutoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;methanamine is sourced from PubChem (CID 144985388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).