[(2R,3R,5R)-2-(6-amino-2-methylpurin-9-yl)-5-[[ethoxy(methyl)phosphoryl]oxymethyl]-4-fluoro-3-methyloxolan-3-yl]methanol

C16H25FN5O5P — CID 157103597

IUPAC[(2R,3R,5R)-2-(6-amino-2-methylpurin-9-yl)-5-[[ethoxy(methyl)phosphoryl]oxymethyl]-4-fluoro-3-methyloxolan-3-yl]methanol
SMILESCCOP(C)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)nc(C)nc32)[C@@](C)(CO)C1F
InChIInChI=1S/C16H25FN5O5P/c1-5-25-28(4,24)26-6-10-12(17)16(3,7-23)15(27-10)22-8-19-11-13(18)20-9(2)21-14(11)22/h8,10,12,15,23H,5-7H2,1-4H3,(H2,18,20,21)/t10-,12?,15-,16+,28?/m1/s1
InChIKeyIBEKHAHTIHZMBW-TXYWZUOHSA-N
MW417.38 g/mol
LogP1.83
Rot. Bonds7

About [(2R,3R,5R)-2-(6-amino-2-methylpurin-9-yl)-5-[[ethoxy(methyl)phosphoryl]oxymethyl]-4-fluoro-3-methyloxolan-3-yl]methanol

[(2R,3R,5R)-2-(6-amino-2-methylpurin-9-yl)-5-[[ethoxy(methyl)phosphoryl]oxymethyl]-4-fluoro-3-methyloxolan-3-yl]methanol (PubChem CID 157103597) has the molecular formula C16H25FN5O5P and a molecular weight of 417.38 g/mol. Its IUPAC name is [(2R,3R,5R)-2-(6-amino-2-methylpurin-9-yl)-5-[[ethoxy(methyl)phosphoryl]oxymethyl]-4-fluoro-3-methyloxolan-3-yl]methanol.

Molecular Properties

Compound Name[(2R,3R,5R)-2-(6-amino-2-methylpurin-9-yl)-5-[[ethoxy(methyl)phosphoryl]oxymethyl]-4-fluoro-3-methyloxolan-3-yl]methanol
PubChem CID157103597
Molecular FormulaC16H25FN5O5P
Molecular Weight417.38 g/mol
Exact Mass417.16
IUPAC Name[(2R,3R,5R)-2-(6-amino-2-methylpurin-9-yl)-5-[[ethoxy(methyl)phosphoryl]oxymethyl]-4-fluoro-3-methyloxolan-3-yl]methanol
SMILESCCOP(C)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)nc(C)nc32)[C@@](C)(CO)C1F
InChIInChI=1S/C16H25FN5O5P/c1-5-25-28(4,24)26-6-10-12(17)16(3,7-23)15(27-10)22-8-19-11-13(18)20-9(2)21-14(11)22/h8,10,12,15,23H,5-7H2,1-4H3,(H2,18,20,21)/t10-,12?,15-,16+,28?/m1/s1
InChIKeyIBEKHAHTIHZMBW-TXYWZUOHSA-N
XLogP1.83
TPSA134.61 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.38
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

(2R,4S,5R)-5-(6-amino-2-methylpurin-9-yl)-2-[2-[ethoxy(methyl)phosphoryl]ethyl]-4-(hydroxymethyl)-4-methyloxolan-3-ol
CID 158653302
propan-2-yl (2S)-2-[[[(2S,3S,5R)-5-(6-amino-2-methylpurin-9-yl)-4-fluoro-3-(hydroxymethyl)-3-methyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate
CID 158024887
[(2R,3R,4R,5R)-5-(6-amino-2-methylpurin-9-yl)-3-hydroxy-4-sulfanyloxolan-2-yl]methyl dihydrogen phosphate
CID 87391881
(2R,3R,4S,5R)-2-(6-amino-2-methylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;phosphoric acid
CID 172852038
(1S,2R,3S,4R,5S)-4-(6-amino-2-methylpurin-9-yl)-1-[2-[ethoxy(methyl)phosphoryl]ethyl]bicyclo[3.1.0]hexane-2,3-diol
CID 149263677
[(2R,3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methyl dihydrogen phosphate
CID 53466215
(2R,4S,5R)-5-(6-amino-2-methylpurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 59503907
(2R,3R,4S,5R)-5-(6-amino-2-methylpurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 14853623
2-(2,6-diaminopurin-9-yl)-5-[[ethyl-(propan-2-ylamino)phosphoryl]oxymethyl]-3-methyloxolane-3,4-diol
CID 91340367
(2R)-2-[[(2R,3R,4S,5R)-5-(6-amino-2-methylpurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-phosphonoacetic acid
CID 135194289
[[(2R,3S,5R)-5-(2,6-diaminopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 90307078
ethyl (2R)-2-[[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-4-methyl-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 122527290

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,5R)-2-(6-amino-2-methylpurin-9-yl)-5-[[ethoxy(methyl)phosphoryl]oxymethyl]-4-fluoro-3-methyloxolan-3-yl]methanol?
The IUPAC name of [(2R,3R,5R)-2-(6-amino-2-methylpurin-9-yl)-5-[[ethoxy(methyl)phosphoryl]oxymethyl]-4-fluoro-3-methyloxolan-3-yl]methanol (CID 157103597) is [(2R,3R,5R)-2-(6-amino-2-methylpurin-9-yl)-5-[[ethoxy(methyl)phosphoryl]oxymethyl]-4-fluoro-3-methyloxolan-3-yl]methanol.
What is the SMILES notation for [(2R,3R,5R)-2-(6-amino-2-methylpurin-9-yl)-5-[[ethoxy(methyl)phosphoryl]oxymethyl]-4-fluoro-3-methyloxolan-3-yl]methanol?
The canonical SMILES for [(2R,3R,5R)-2-(6-amino-2-methylpurin-9-yl)-5-[[ethoxy(methyl)phosphoryl]oxymethyl]-4-fluoro-3-methyloxolan-3-yl]methanol is CCOP(C)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)nc(C)nc32)[C@@](C)(CO)C1F.
What is the InChIKey of [(2R,3R,5R)-2-(6-amino-2-methylpurin-9-yl)-5-[[ethoxy(methyl)phosphoryl]oxymethyl]-4-fluoro-3-methyloxolan-3-yl]methanol?
The InChIKey is IBEKHAHTIHZMBW-TXYWZUOHSA-N. The full InChI is InChI=1S/C16H25FN5O5P/c1-5-25-28(4,24)26-6-10-12(17)16(3,7-23)15(27-10)22-8-19-11-13(18)20-9(2)21-14(11)22/h8,10,12,15,23H,5-7H2,1-4H3,(H2,18,20,21)/t10-,12?,15-,16+,28?/m1/s1.
What are the key properties of [(2R,3R,5R)-2-(6-amino-2-methylpurin-9-yl)-5-[[ethoxy(methyl)phosphoryl]oxymethyl]-4-fluoro-3-methyloxolan-3-yl]methanol?
[(2R,3R,5R)-2-(6-amino-2-methylpurin-9-yl)-5-[[ethoxy(methyl)phosphoryl]oxymethyl]-4-fluoro-3-methyloxolan-3-yl]methanol has a molecular weight of 417.38 g/mol, XLogP of 1.83, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,5R)-2-(6-amino-2-methylpurin-9-yl)-5-[[ethoxy(methyl)phosphoryl]oxymethyl]-4-fluoro-3-methyloxolan-3-yl]methanol is sourced from PubChem (CID 157103597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).