[[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-5-(2-imino-6-oxo-5H-purin-9-yl)-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C11H17FN5O14P3 — CID 155922380

IUPAC[[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-5-(2-imino-6-oxo-5H-purin-9-yl)-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILES[H]/N=C1/N=C2C(N=CN2[C@@H]2O[C@](F)(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@@]2(C)O)C(=O)N1
InChIInChI=1S/C11H17FN5O14P3/c1-10(20)7(19)11(12,2-28-33(24,25)31-34(26,27)30-32(21,22)23)29-8(10)17-3-14-4-5(17)15-9(13)16-6(4)18/h3-4,7-8,19-20H,2H2,1H3,(H,24,25)(H,26,27)(H2,13,16,18)(H2,21,22,23)/t4?,7-,8+,10+,11+/m0/s1
InChIKeyOXDLQBMGQHHDJZ-NBUBVDRLSA-N
MW555.20 g/mol
LogP-2.36
Rot. Bonds8

About [[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-5-(2-imino-6-oxo-5H-purin-9-yl)-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-5-(2-imino-6-oxo-5H-purin-9-yl)-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 155922380) has the molecular formula C11H17FN5O14P3 and a molecular weight of 555.20 g/mol. Its IUPAC name is [[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-5-(2-imino-6-oxo-5H-purin-9-yl)-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-5-(2-imino-6-oxo-5H-purin-9-yl)-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
PubChem CID155922380
Molecular FormulaC11H17FN5O14P3
Molecular Weight555.20 g/mol
Exact Mass555.00
IUPAC Name[[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-5-(2-imino-6-oxo-5H-purin-9-yl)-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILES[H]/N=C1/N=C2C(N=CN2[C@@H]2O[C@](F)(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@@]2(C)O)C(=O)N1
InChIInChI=1S/C11H17FN5O14P3/c1-10(20)7(19)11(12,2-28-33(24,25)31-34(26,27)30-32(21,22)23)29-8(10)17-3-14-4-5(17)15-9(13)16-6(4)18/h3-4,7-8,19-20H,2H2,1H3,(H,24,25)(H,26,27)(H2,13,16,18)(H2,21,22,23)/t4?,7-,8+,10+,11+/m0/s1
InChIKeyOXDLQBMGQHHDJZ-NBUBVDRLSA-N
XLogP-2.36
TPSA290.42 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500555.20
LogP ≤ 5-2.36
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-5-(2-imino-6-oxo-5H-purin-9-yl)-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-5-(2-imino-6-oxo-5H-purin-9-yl)-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 155922380) is [[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-5-(2-imino-6-oxo-5H-purin-9-yl)-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for [[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-5-(2-imino-6-oxo-5H-purin-9-yl)-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-5-(2-imino-6-oxo-5H-purin-9-yl)-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is [H]/N=C1/N=C2C(N=CN2[C@@H]2O[C@](F)(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@@]2(C)O)C(=O)N1.
What is the InChIKey of [[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-5-(2-imino-6-oxo-5H-purin-9-yl)-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The InChIKey is OXDLQBMGQHHDJZ-NBUBVDRLSA-N. The full InChI is InChI=1S/C11H17FN5O14P3/c1-10(20)7(19)11(12,2-28-33(24,25)31-34(26,27)30-32(21,22)23)29-8(10)17-3-14-4-5(17)15-9(13)16-6(4)18/h3-4,7-8,19-20H,2H2,1H3,(H,24,25)(H,26,27)(H2,13,16,18)(H2,21,22,23)/t4?,7-,8+,10+,11+/m0/s1.
What are the key properties of [[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-5-(2-imino-6-oxo-5H-purin-9-yl)-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
[[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-5-(2-imino-6-oxo-5H-purin-9-yl)-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 555.20 g/mol, XLogP of -2.36, 8 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-5-(2-imino-6-oxo-5H-purin-9-yl)-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 155922380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).