[[(2R,5R)-5-[4-amino-5-[[(1S)-1-(5-methoxy-2-nitrophenyl)-2,2-dimethylpropoxy]methyl]-2-methylidenepyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[hydroxy-[[(2R,5R)-3-hydroxy-5-[5-[[(1S)-1-(5-methoxy-2-nitrophenyl)-2,2-dimethylpropoxy]methyl]-2-methylidene-4-oxopyrimidin-1-yl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate

C46H69N7O33P6 — CID 159079128

IUPAC[[(2R,5R)-5-[4-amino-5-[[(1S)-1-(5-methoxy-2-nitrophenyl)-2,2-dimethylpropoxy]methyl]-2-methylidenepyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[hydroxy-[[(2R,5R)-3-hydroxy-5-[5-[[(1S)-1-(5-methoxy-2-nitrophenyl)-2,2-dimethylpropoxy]methyl]-2-methylidene-4-oxopyrimidin-1-yl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate
SMILESC=C1N=C(N)C(CO[C@H](c2cc(OC)ccc2[N+](=O)[O-])C(C)(C)C)=CN1[C@H]1CC(O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1.C=C1NC(=O)C(CO[C@H](c2cc(OC)ccc2[N+](=O)[O-])C(C)(C)C)=CN1[C@H]1CC(O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1
InChIInChI=1S/C23H35N4O16P3.C23H34N3O17P3/c1-13-25-22(24)14(11-39-21(23(2,3)4)16-8-15(38-5)6-7-17(16)27(29)30)10-26(13)20-9-18(28)19(41-20)12-40-45(34,35)43-46(36,37)42-44(31,32)33;1-13-24-22(28)14(11-39-21(23(2,3)4)16-8-15(38-5)6-7-17(16)26(29)30)10-25(13)20-9-18(27)19(41-20)12-40-45(34,35)43-46(36,37)42-44(31,32)33/h6-8,10,18-21,28H,1,9,11-12H2,2-5H3,(H2,24,25)(H,34,35)(H,36,37)(H2,31,32,33);6-8,10,18-21,27H,1,9,11-12H2,2-5H3,(H,24,28)(H,34,35)(H,36,37)(H2,31,32,33)/t2*18?,19-,20-,21-/m11/s1
InChIKeyKAQCVTHIJRLBOH-KOXXKBNUSA-N
MW1433.92 g/mol
LogP4.87
Rot. Bonds28

About [[(2R,5R)-5-[4-amino-5-[[(1S)-1-(5-methoxy-2-nitrophenyl)-2,2-dimethylpropoxy]methyl]-2-methylidenepyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[hydroxy-[[(2R,5R)-3-hydroxy-5-[5-[[(1S)-1-(5-methoxy-2-nitrophenyl)-2,2-dimethylpropoxy]methyl]-2-methylidene-4-oxopyrimidin-1-yl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate

[[(2R,5R)-5-[4-amino-5-[[(1S)-1-(5-methoxy-2-nitrophenyl)-2,2-dimethylpropoxy]methyl]-2-methylidenepyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[hydroxy-[[(2R,5R)-3-hydroxy-5-[5-[[(1S)-1-(5-methoxy-2-nitrophenyl)-2,2-dimethylpropoxy]methyl]-2-methylidene-4-oxopyrimidin-1-yl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate (PubChem CID 159079128) has the molecular formula C46H69N7O33P6 and a molecular weight of 1433.92 g/mol. Its IUPAC name is [[(2R,5R)-5-[4-amino-5-[[(1S)-1-(5-methoxy-2-nitrophenyl)-2,2-dimethylpropoxy]methyl]-2-methylidenepyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[hydroxy-[[(2R,5R)-3-hydroxy-5-[5-[[(1S)-1-(5-methoxy-2-nitrophenyl)-2,2-dimethylpropoxy]methyl]-2-methylidene-4-oxopyrimidin-1-yl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[[(2R,5R)-5-[4-amino-5-[[(1S)-1-(5-methoxy-2-nitrophenyl)-2,2-dimethylpropoxy]methyl]-2-methylidenepyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[hydroxy-[[(2R,5R)-3-hydroxy-5-[5-[[(1S)-1-(5-methoxy-2-nitrophenyl)-2,2-dimethylpropoxy]methyl]-2-methylidene-4-oxopyrimidin-1-yl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate
PubChem CID159079128
Molecular FormulaC46H69N7O33P6
Molecular Weight1433.92 g/mol
Exact Mass1433.24
IUPAC Name[[(2R,5R)-5-[4-amino-5-[[(1S)-1-(5-methoxy-2-nitrophenyl)-2,2-dimethylpropoxy]methyl]-2-methylidenepyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[hydroxy-[[(2R,5R)-3-hydroxy-5-[5-[[(1S)-1-(5-methoxy-2-nitrophenyl)-2,2-dimethylpropoxy]methyl]-2-methylidene-4-oxopyrimidin-1-yl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate
SMILESC=C1N=C(N)C(CO[C@H](c2cc(OC)ccc2[N+](=O)[O-])C(C)(C)C)=CN1[C@H]1CC(O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1.C=C1NC(=O)C(CO[C@H](c2cc(OC)ccc2[N+](=O)[O-])C(C)(C)C)=CN1[C@H]1CC(O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1
InChIInChI=1S/C23H35N4O16P3.C23H34N3O17P3/c1-13-25-22(24)14(11-39-21(23(2,3)4)16-8-15(38-5)6-7-17(16)27(29)30)10-26(13)20-9-18(28)19(41-20)12-40-45(34,35)43-46(36,37)42-44(31,32)33;1-13-24-22(28)14(11-39-21(23(2,3)4)16-8-15(38-5)6-7-17(16)26(29)30)10-25(13)20-9-18(27)19(41-20)12-40-45(34,35)43-46(36,37)42-44(31,32)33/h6-8,10,18-21,28H,1,9,11-12H2,2-5H3,(H2,24,25)(H,34,35)(H,36,37)(H2,31,32,33);6-8,10,18-21,27H,1,9,11-12H2,2-5H3,(H,24,28)(H,34,35)(H,36,37)(H2,31,32,33)/t2*18?,19-,20-,21-/m11/s1
InChIKeyKAQCVTHIJRLBOH-KOXXKBNUSA-N
XLogP4.87
TPSA575.72 Ų
H-Bond Donors12
H-Bond Acceptors29
Rotatable Bonds28
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001433.92
LogP ≤ 54.87
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [[(2R,5R)-5-[4-amino-5-[[(1S)-1-(5-methoxy-2-nitrophenyl)-2,2-dimethylpropoxy]methyl]-2-methylidenepyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[hydroxy-[[(2R,5R)-3-hydroxy-5-[5-[[(1S)-1-(5-methoxy-2-nitrophenyl)-2,2-dimethylpropoxy]methyl]-2-methylidene-4-oxopyrimidin-1-yl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate with MolForge

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Related Compounds

[[(2R,3R,5R)-5-[4-amino-2-methylidene-5-[[(1S)-2-methyl-1-(2-nitrophenyl)propoxy]methyl]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,5R)-5-[5-[[(1R)-2,2-dimethyl-1-(2-nitrophenyl)propoxy]methyl]-2-methylidene-4-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 90954099
[[(2R,3R,5R)-5-[5-[(2,6-dimethylphenyl)methoxymethyl]-2-methylidene-4-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 59189521
[[5-(4-amino-5-iodo-2-methylidenepyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 158369466
[[(2R,3R,5R)-5-[4-amino-3-[[1-(4-methoxy-2-nitrophenyl)-2-methylpropoxy]methyl]pyrrolo[2,3-b]pyridin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 59189429
[[(2R,3R,5R)-5-[4-amino-3-[[1-(4-methoxy-2-nitrophenyl)-2-methylpropoxy]methyl]pyrrolo[2,3-b]pyridin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,5R)-5-[4-amino-3-[[2-methyl-1-(2-nitrophenyl)propoxy]methyl]pyrrolo[2,3-b]pyridin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 91266184
[[(2R,3S,5R)-5-[2-amino-5-[[2-methyl-1-(2-nitrophenyl)propoxy]methyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 135936774
[[(2R,5R)-5-[2-amino-5-[[(1S)-1-[4-(3-aminoprop-1-ynyl)-5-methoxy-2-nitrophenyl]-2,2-dimethylpropoxy]methyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;2-amino-7-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[[(1S)-1-[5-methoxy-2-nitro-4-(5-oxohex-1-ynyl)phenyl]-2,2-dimethylpropoxy]methyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one
CID 162253514
4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[1-(2-nitrophenyl)ethoxymethyl]pyrimidin-2-one;[[(2R,5R)-5-[4-amino-5-[1-(2-nitrophenyl)ethoxymethyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 161393846
[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-[[(1R)-2,2-dimethyl-1-(2-nitrophenyl)propoxy]methoxy]-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 175829492
[[(2R,5R)-5-[4-amino-5-[(2-nitrophenyl)methoxymethyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 154007506
[[(2R,3R,5R)-5-[4-amino-5-[(2-nitrophenyl)methoxymethyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 89403058
[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-[5-methyl-3-[(2-nitrophenyl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate
CID 90775012

Frequently Asked Questions

What is the IUPAC name of [[(2R,5R)-5-[4-amino-5-[[(1S)-1-(5-methoxy-2-nitrophenyl)-2,2-dimethylpropoxy]methyl]-2-methylidenepyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[hydroxy-[[(2R,5R)-3-hydroxy-5-[5-[[(1S)-1-(5-methoxy-2-nitrophenyl)-2,2-dimethylpropoxy]methyl]-2-methylidene-4-oxopyrimidin-1-yl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [[(2R,5R)-5-[4-amino-5-[[(1S)-1-(5-methoxy-2-nitrophenyl)-2,2-dimethylpropoxy]methyl]-2-methylidenepyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[hydroxy-[[(2R,5R)-3-hydroxy-5-[5-[[(1S)-1-(5-methoxy-2-nitrophenyl)-2,2-dimethylpropoxy]methyl]-2-methylidene-4-oxopyrimidin-1-yl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate (CID 159079128) is [[(2R,5R)-5-[4-amino-5-[[(1S)-1-(5-methoxy-2-nitrophenyl)-2,2-dimethylpropoxy]methyl]-2-methylidenepyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[hydroxy-[[(2R,5R)-3-hydroxy-5-[5-[[(1S)-1-(5-methoxy-2-nitrophenyl)-2,2-dimethylpropoxy]methyl]-2-methylidene-4-oxopyrimidin-1-yl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for [[(2R,5R)-5-[4-amino-5-[[(1S)-1-(5-methoxy-2-nitrophenyl)-2,2-dimethylpropoxy]methyl]-2-methylidenepyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[hydroxy-[[(2R,5R)-3-hydroxy-5-[5-[[(1S)-1-(5-methoxy-2-nitrophenyl)-2,2-dimethylpropoxy]methyl]-2-methylidene-4-oxopyrimidin-1-yl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [[(2R,5R)-5-[4-amino-5-[[(1S)-1-(5-methoxy-2-nitrophenyl)-2,2-dimethylpropoxy]methyl]-2-methylidenepyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[hydroxy-[[(2R,5R)-3-hydroxy-5-[5-[[(1S)-1-(5-methoxy-2-nitrophenyl)-2,2-dimethylpropoxy]methyl]-2-methylidene-4-oxopyrimidin-1-yl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate is C=C1N=C(N)C(CO[C@H](c2cc(OC)ccc2[N+](=O)[O-])C(C)(C)C)=CN1[C@H]1CC(O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1.C=C1NC(=O)C(CO[C@H](c2cc(OC)ccc2[N+](=O)[O-])C(C)(C)C)=CN1[C@H]1CC(O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1.
What is the InChIKey of [[(2R,5R)-5-[4-amino-5-[[(1S)-1-(5-methoxy-2-nitrophenyl)-2,2-dimethylpropoxy]methyl]-2-methylidenepyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[hydroxy-[[(2R,5R)-3-hydroxy-5-[5-[[(1S)-1-(5-methoxy-2-nitrophenyl)-2,2-dimethylpropoxy]methyl]-2-methylidene-4-oxopyrimidin-1-yl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate?
The InChIKey is KAQCVTHIJRLBOH-KOXXKBNUSA-N. The full InChI is InChI=1S/C23H35N4O16P3.C23H34N3O17P3/c1-13-25-22(24)14(11-39-21(23(2,3)4)16-8-15(38-5)6-7-17(16)27(29)30)10-26(13)20-9-18(28)19(41-20)12-40-45(34,35)43-46(36,37)42-44(31,32)33;1-13-24-22(28)14(11-39-21(23(2,3)4)16-8-15(38-5)6-7-17(16)26(29)30)10-25(13)20-9-18(27)19(41-20)12-40-45(34,35)43-46(36,37)42-44(31,32)33/h6-8,10,18-21,28H,1,9,11-12H2,2-5H3,(H2,24,25)(H,34,35)(H,36,37)(H2,31,32,33);6-8,10,18-21,27H,1,9,11-12H2,2-5H3,(H,24,28)(H,34,35)(H,36,37)(H2,31,32,33)/t2*18?,19-,20-,21-/m11/s1.
What are the key properties of [[(2R,5R)-5-[4-amino-5-[[(1S)-1-(5-methoxy-2-nitrophenyl)-2,2-dimethylpropoxy]methyl]-2-methylidenepyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[hydroxy-[[(2R,5R)-3-hydroxy-5-[5-[[(1S)-1-(5-methoxy-2-nitrophenyl)-2,2-dimethylpropoxy]methyl]-2-methylidene-4-oxopyrimidin-1-yl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate?
[[(2R,5R)-5-[4-amino-5-[[(1S)-1-(5-methoxy-2-nitrophenyl)-2,2-dimethylpropoxy]methyl]-2-methylidenepyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[hydroxy-[[(2R,5R)-3-hydroxy-5-[5-[[(1S)-1-(5-methoxy-2-nitrophenyl)-2,2-dimethylpropoxy]methyl]-2-methylidene-4-oxopyrimidin-1-yl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate has a molecular weight of 1433.92 g/mol, XLogP of 4.87, 28 rotatable bonds, 12 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,5R)-5-[4-amino-5-[[(1S)-1-(5-methoxy-2-nitrophenyl)-2,2-dimethylpropoxy]methyl]-2-methylidenepyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[hydroxy-[[(2R,5R)-3-hydroxy-5-[5-[[(1S)-1-(5-methoxy-2-nitrophenyl)-2,2-dimethylpropoxy]methyl]-2-methylidene-4-oxopyrimidin-1-yl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 159079128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).