[[(2R,3R,4R,5R)-2-(aminomethyl)-5-(4-amino-2-oxopyrimidin-1-yl)-3-ethenyl-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C12H20FN4O12P3 — CID 144767243

IUPAC[[(2R,3R,4R,5R)-2-(aminomethyl)-5-(4-amino-2-oxopyrimidin-1-yl)-3-ethenyl-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESC=C[C@H]1[C@@H](F)[C@H](n2ccc(N)nc2=O)O[C@]1(CN)COP(=O)(O)OP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C12H20FN4O12P3/c1-2-7-9(13)10(17-4-3-8(15)16-11(17)18)27-12(7,5-14)6-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-4,7,9-10H,1,5-6,14H2,(H,22,23)(H,24,25)(H2,15,16,18)(H2,19,20,21)/t7-,9+,10+,12+/m0/s1
InChIKeyLFXLKXUDHUAZFM-CKIYVRPFSA-N
MW524.23 g/mol
LogP-0.46
Rot. Bonds10

About [[(2R,3R,4R,5R)-2-(aminomethyl)-5-(4-amino-2-oxopyrimidin-1-yl)-3-ethenyl-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2R,3R,4R,5R)-2-(aminomethyl)-5-(4-amino-2-oxopyrimidin-1-yl)-3-ethenyl-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 144767243) has the molecular formula C12H20FN4O12P3 and a molecular weight of 524.23 g/mol. Its IUPAC name is [[(2R,3R,4R,5R)-2-(aminomethyl)-5-(4-amino-2-oxopyrimidin-1-yl)-3-ethenyl-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[[(2R,3R,4R,5R)-2-(aminomethyl)-5-(4-amino-2-oxopyrimidin-1-yl)-3-ethenyl-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
PubChem CID144767243
Molecular FormulaC12H20FN4O12P3
Molecular Weight524.23 g/mol
Exact Mass524.03
IUPAC Name[[(2R,3R,4R,5R)-2-(aminomethyl)-5-(4-amino-2-oxopyrimidin-1-yl)-3-ethenyl-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESC=C[C@H]1[C@@H](F)[C@H](n2ccc(N)nc2=O)O[C@]1(CN)COP(=O)(O)OP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C12H20FN4O12P3/c1-2-7-9(13)10(17-4-3-8(15)16-11(17)18)27-12(7,5-14)6-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-4,7,9-10H,1,5-6,14H2,(H,22,23)(H,24,25)(H2,15,16,18)(H2,19,20,21)/t7-,9+,10+,12+/m0/s1
InChIKeyLFXLKXUDHUAZFM-CKIYVRPFSA-N
XLogP-0.46
TPSA255.98 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500524.23
LogP ≤ 5-0.46
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethenyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 71622237
[(2R,3R,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 118595882
[[(2R,3S,4S)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 121429284
[[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(fluoromethyl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 118612394
[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-cyclopropyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 71761527
[[(2S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-2-(fluoromethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 118019469
[[(2S,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-hydroxy-3-nitrosooxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 118612365
[[(2S,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 129149943
[[3-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-5-hydroxy-6-(2-methylpropyl)-2-oxabicyclo[3.1.0]hexan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 123187633
[[5-(4-amino-2-oxopyrimidin-1-yl)-2-ethyl-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 78137565
[[(1S,3R,4R,5S)-6-(4-amino-2-oxopyrimidin-1-yl)-3-ethenyl-5-fluoro-4-hydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 138526598
[[(2R,3R,5R)-5-(4-amino-2-oxo(213C,1,3-15N2)pyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 71317051

Frequently Asked Questions

What is the IUPAC name of [[(2R,3R,4R,5R)-2-(aminomethyl)-5-(4-amino-2-oxopyrimidin-1-yl)-3-ethenyl-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [[(2R,3R,4R,5R)-2-(aminomethyl)-5-(4-amino-2-oxopyrimidin-1-yl)-3-ethenyl-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 144767243) is [[(2R,3R,4R,5R)-2-(aminomethyl)-5-(4-amino-2-oxopyrimidin-1-yl)-3-ethenyl-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for [[(2R,3R,4R,5R)-2-(aminomethyl)-5-(4-amino-2-oxopyrimidin-1-yl)-3-ethenyl-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [[(2R,3R,4R,5R)-2-(aminomethyl)-5-(4-amino-2-oxopyrimidin-1-yl)-3-ethenyl-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is C=C[C@H]1[C@@H](F)[C@H](n2ccc(N)nc2=O)O[C@]1(CN)COP(=O)(O)OP(=O)(O)OP(=O)(O)O.
What is the InChIKey of [[(2R,3R,4R,5R)-2-(aminomethyl)-5-(4-amino-2-oxopyrimidin-1-yl)-3-ethenyl-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The InChIKey is LFXLKXUDHUAZFM-CKIYVRPFSA-N. The full InChI is InChI=1S/C12H20FN4O12P3/c1-2-7-9(13)10(17-4-3-8(15)16-11(17)18)27-12(7,5-14)6-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-4,7,9-10H,1,5-6,14H2,(H,22,23)(H,24,25)(H2,15,16,18)(H2,19,20,21)/t7-,9+,10+,12+/m0/s1.
What are the key properties of [[(2R,3R,4R,5R)-2-(aminomethyl)-5-(4-amino-2-oxopyrimidin-1-yl)-3-ethenyl-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
[[(2R,3R,4R,5R)-2-(aminomethyl)-5-(4-amino-2-oxopyrimidin-1-yl)-3-ethenyl-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 524.23 g/mol, XLogP of -0.46, 10 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,3R,4R,5R)-2-(aminomethyl)-5-(4-amino-2-oxopyrimidin-1-yl)-3-ethenyl-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 144767243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).