[[(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

C43H63N7O31P6 — CID 90954099

IUPAC[[(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
SMILESC=C1N=C(N)C(CO[C@H](c2ccccc2[N+](=O)[O-])C(C)C)=CN1[C@H]1C[C@@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1.C=C1NC(=O)C(CO[C@@H](c2ccccc2[N+](=O)[O-])C(C)(C)C)=CN1[C@H]1C[C@@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1
InChIInChI=1S/C22H32N3O16P3.C21H31N4O15P3/c1-13-23-21(27)14(11-37-20(22(2,3)4)15-7-5-6-8-16(15)25(28)29)10-24(13)19-9-17(26)18(39-19)12-38-43(33,34)41-44(35,36)40-42(30,31)32;1-12(2)20(15-6-4-5-7-16(15)25(27)28)36-10-14-9-24(13(3)23-21(14)22)19-8-17(26)18(38-19)11-37-42(32,33)40-43(34,35)39-41(29,30)31/h5-8,10,17-20,26H,1,9,11-12H2,2-4H3,(H,23,27)(H,33,34)(H,35,36)(H2,30,31,32);4-7,9,12,17-20,26H,3,8,10-11H2,1-2H3,(H2,22,23)(H,32,33)(H,34,35)(H2,29,30,31)/t2*17-,18-,19-,20+/m11/s1
InChIKeyVYLXXEXBXCKWJG-DQIGCIMTSA-N
MW1359.84 g/mol
LogP4.46
Rot. Bonds27

About [[(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

[[(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 (PubChem CID 90954099) has the molecular formula C43H63N7O31P6 and a molecular weight of 1359.84 g/mol. Its IUPAC name is [[(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.

Molecular Properties

Compound Name[[(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
PubChem CID90954099
Molecular FormulaC43H63N7O31P6
Molecular Weight1359.84 g/mol
Exact Mass1359.20
IUPAC Name[[(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
SMILESC=C1N=C(N)C(CO[C@H](c2ccccc2[N+](=O)[O-])C(C)C)=CN1[C@H]1C[C@@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1.C=C1NC(=O)C(CO[C@@H](c2ccccc2[N+](=O)[O-])C(C)(C)C)=CN1[C@H]1C[C@@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1
InChIInChI=1S/C22H32N3O16P3.C21H31N4O15P3/c1-13-23-21(27)14(11-37-20(22(2,3)4)15-7-5-6-8-16(15)25(28)29)10-24(13)19-9-17(26)18(39-19)12-38-43(33,34)41-44(35,36)40-42(30,31)32;1-12(2)20(15-6-4-5-7-16(15)25(27)28)36-10-14-9-24(13(3)23-21(14)22)19-8-17(26)18(38-19)11-37-42(32,33)40-43(34,35)39-41(29,30)31/h5-8,10,17-20,26H,1,9,11-12H2,2-4H3,(H,23,27)(H,33,34)(H,35,36)(H2,30,31,32);4-7,9,12,17-20,26H,3,8,10-11H2,1-2H3,(H2,22,23)(H,32,33)(H,34,35)(H2,29,30,31)/t2*17-,18-,19-,20+/m11/s1
InChIKeyVYLXXEXBXCKWJG-DQIGCIMTSA-N
XLogP4.46
TPSA557.26 Ų
H-Bond Donors12
H-Bond Acceptors27
Rotatable Bonds27
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001359.84
LogP ≤ 54.46
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1027

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,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 with MolForge

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Related Compounds

[[(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
[[(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,3R,5R)-5-[4-amino-3-[[(1S)-2-methyl-1-(2-nitrophenyl)propoxy]methyl]pyrrolo[2,3-b]pyridin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 59189449
[[(2R,5R)-5-[4-amino-5-[[2-methyl-1-(2-nitrophenyl)propoxy]methyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 118084975
[[(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
[[(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
[[5-(4-amino-5-iodo-2-methylidenepyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 158369466
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,3S,5R)-5-[4-amino-5-[[(1S)-1-(2,6-dinitrophenyl)-2-methylpropoxy]methyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 44594941
[(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,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
1-[10-[4-[(1R)-1-[[4-amino-1-[(2R,4R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-methylidenepyrimidin-5-yl]methoxy]-2-methylpropyl]-3-nitrophenyl]-6-oxodec-9-ynyl]-2-[5-(1-ethyl-3,3,5-trimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid
CID 90904755

Frequently Asked Questions

What is the IUPAC name of [[(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?
The IUPAC name of [[(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) is [[(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.
What is the SMILES notation for [[(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?
The canonical SMILES for [[(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 is C=C1N=C(N)C(CO[C@H](c2ccccc2[N+](=O)[O-])C(C)C)=CN1[C@H]1C[C@@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1.C=C1NC(=O)C(CO[C@@H](c2ccccc2[N+](=O)[O-])C(C)(C)C)=CN1[C@H]1C[C@@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1.
What is the InChIKey of [[(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?
The InChIKey is VYLXXEXBXCKWJG-DQIGCIMTSA-N. The full InChI is InChI=1S/C22H32N3O16P3.C21H31N4O15P3/c1-13-23-21(27)14(11-37-20(22(2,3)4)15-7-5-6-8-16(15)25(28)29)10-24(13)19-9-17(26)18(39-19)12-38-43(33,34)41-44(35,36)40-42(30,31)32;1-12(2)20(15-6-4-5-7-16(15)25(27)28)36-10-14-9-24(13(3)23-21(14)22)19-8-17(26)18(38-19)11-37-42(32,33)40-43(34,35)39-41(29,30)31/h5-8,10,17-20,26H,1,9,11-12H2,2-4H3,(H,23,27)(H,33,34)(H,35,36)(H2,30,31,32);4-7,9,12,17-20,26H,3,8,10-11H2,1-2H3,(H2,22,23)(H,32,33)(H,34,35)(H2,29,30,31)/t2*17-,18-,19-,20+/m11/s1.
What are the key properties of [[(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?
[[(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 has a molecular weight of 1359.84 g/mol, XLogP of 4.46, 27 rotatable bonds, 12 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for [[(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 is sourced from PubChem (CID 90954099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).