4-amino-5-[[(1S)-2,2-dimethyl-1-(2-nitrophenyl)propoxy]methyl]-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;[[[(2R,3R,5R)-5-[4-amino-5-[[(1S)-2,2-dimethyl-1-(2-nitrophenyl)propoxy]methyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl-hydroxyphosphoryl]methylphosphonic acid;methane

C45H67N8O21P3 — CID 162043057

IUPAC4-amino-5-[[(1S)-2,2-dimethyl-1-(2-nitrophenyl)propoxy]methyl]-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;[[[(2R,3R,5R)-5-[4-amino-5-[[(1S)-2,2-dimethyl-1-(2-nitrophenyl)propoxy]methyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl-hydroxyphosphoryl]methylphosphonic acid;methane
SMILESC.CC(C)(C)[C@H](OCc1cn([C@H]2C[C@@H](O)[C@@H](CO)O2)c(=O)nc1N)c1ccccc1[N+](=O)[O-].CC(C)(C)[C@H](OCc1cn([C@H]2C[C@@H](O)[C@@H](COP(=O)(O)CP(=O)(O)CP(=O)(O)O)O2)c(=O)nc1N)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C23H35N4O14P3.C21H28N4O7.CH4/c1-23(2,3)20(15-6-4-5-7-16(15)27(30)31)39-10-14-9-26(22(29)25-21(14)24)19-8-17(28)18(41-19)11-40-44(37,38)13-42(32,33)12-43(34,35)36;1-21(2,3)18(13-6-4-5-7-14(13)25(29)30)31-11-12-9-24(20(28)23-19(12)22)17-8-15(27)16(10-26)32-17;/h4-7,9,17-20,28H,8,10-13H2,1-3H3,(H,32,33)(H,37,38)(H2,24,25,29)(H2,34,35,36);4-7,9,15-18,26-27H,8,10-11H2,1-3H3,(H2,22,23,28);1H4/t17-,18-,19-,20-;15-,16-,17-,18-;/m11./s1
InChIKeyYXNNSXQXAPYKSH-YUSNJPPQSA-N
MW1148.99 g/mol
LogP4.57
Rot. Bonds20

About 4-amino-5-[[(1S)-2,2-dimethyl-1-(2-nitrophenyl)propoxy]methyl]-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;[[[(2R,3R,5R)-5-[4-amino-5-[[(1S)-2,2-dimethyl-1-(2-nitrophenyl)propoxy]methyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl-hydroxyphosphoryl]methylphosphonic acid;methane

4-amino-5-[[(1S)-2,2-dimethyl-1-(2-nitrophenyl)propoxy]methyl]-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;[[[(2R,3R,5R)-5-[4-amino-5-[[(1S)-2,2-dimethyl-1-(2-nitrophenyl)propoxy]methyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl-hydroxyphosphoryl]methylphosphonic acid;methane (PubChem CID 162043057) has the molecular formula C45H67N8O21P3 and a molecular weight of 1148.99 g/mol. Its IUPAC name is 4-amino-5-[[(1S)-2,2-dimethyl-1-(2-nitrophenyl)propoxy]methyl]-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;[[[(2R,3R,5R)-5-[4-amino-5-[[(1S)-2,2-dimethyl-1-(2-nitrophenyl)propoxy]methyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl-hydroxyphosphoryl]methylphosphonic acid;methane.

Molecular Properties

Compound Name4-amino-5-[[(1S)-2,2-dimethyl-1-(2-nitrophenyl)propoxy]methyl]-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;[[[(2R,3R,5R)-5-[4-amino-5-[[(1S)-2,2-dimethyl-1-(2-nitrophenyl)propoxy]methyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl-hydroxyphosphoryl]methylphosphonic acid;methane
PubChem CID162043057
Molecular FormulaC45H67N8O21P3
Molecular Weight1148.99 g/mol
Exact Mass1148.36
IUPAC Name4-amino-5-[[(1S)-2,2-dimethyl-1-(2-nitrophenyl)propoxy]methyl]-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;[[[(2R,3R,5R)-5-[4-amino-5-[[(1S)-2,2-dimethyl-1-(2-nitrophenyl)propoxy]methyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl-hydroxyphosphoryl]methylphosphonic acid;methane
SMILESC.CC(C)(C)[C@H](OCc1cn([C@H]2C[C@@H](O)[C@@H](CO)O2)c(=O)nc1N)c1ccccc1[N+](=O)[O-].CC(C)(C)[C@H](OCc1cn([C@H]2C[C@@H](O)[C@@H](COP(=O)(O)CP(=O)(O)CP(=O)(O)O)O2)c(=O)nc1N)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C23H35N4O14P3.C21H28N4O7.CH4/c1-23(2,3)20(15-6-4-5-7-16(15)27(30)31)39-10-14-9-26(22(29)25-21(14)24)19-8-17(28)18(41-19)11-40-44(37,38)13-42(32,33)12-43(34,35)36;1-21(2,3)18(13-6-4-5-7-14(13)25(29)30)31-11-12-9-24(20(28)23-19(12)22)17-8-15(27)16(10-26)32-17;/h4-7,9,17-20,28H,8,10-13H2,1-3H3,(H,32,33)(H,37,38)(H2,24,25,29)(H2,34,35,36);4-7,9,15-18,26-27H,8,10-11H2,1-3H3,(H2,22,23,28);1H4/t17-,18-,19-,20-;15-,16-,17-,18-;/m11./s1
InChIKeyYXNNSXQXAPYKSH-YUSNJPPQSA-N
XLogP4.57
TPSA447.07 Ų
H-Bond Donors9
H-Bond Acceptors23
Rotatable Bonds20
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001148.99
LogP ≤ 54.57
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1023

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 4-amino-5-[[(1S)-2,2-dimethyl-1-(2-nitrophenyl)propoxy]methyl]-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;[[[(2R,3R,5R)-5-[4-amino-5-[[(1S)-2,2-dimethyl-1-(2-nitrophenyl)propoxy]methyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl-hydroxyphosphoryl]methylphosphonic acid;methane with MolForge

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Related Compounds

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
5-[[2,2-dimethyl-1-(2-nitrophenyl)propoxy]methyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 121268864
4-amino-1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-ethyloxolan-2-yl]-5-[[(1S)-2,2-dimethyl-1-(2-nitrophenyl)propoxy]methyl]pyrimidin-2-one
CID 157455234
[[(2R,3S,5S)-5-[4-amino-5-[[(1S)-1-[4-(3-aminoprop-1-ynyl)-5-methoxy-2-nitrophenyl]-2,2-dimethylpropoxy]methyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 71544019
(2R,5R)-5-[2-amino-5-[[(1S)-2,2-dimethyl-1-(2-nitrophenyl)propoxy]methyl]-4-methoxy-1,4-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)oxolan-3-ol
CID 118186313
[[(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
(2R,5R)-5-[4-amino-5-[[(1S)-2,2-dimethyl-1-(2-nitrophenyl)propoxy]methyl]pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)oxolan-3-ol;[[(2R,5R)-5-[4-amino-5-[[(1S)-2,2-dimethyl-1-(2-nitrophenyl)propoxy]methyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;tert-butyl-[(2R,5R)-5-[4-chloro-5-(chloromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-ethyloxolan-3-yl]oxy-dimethylsilane;(2R,5R)-5-[4-chloro-5-[[(1S)-2,2-dimethyl-1-(2-nitrophenyl)propoxy]methyl]pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)oxolan-3-ol
CID 158046913
[[(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
4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(methoxymethyl)pyrimidin-2-one
CID 57123438
[[(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,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

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[[(1S)-2,2-dimethyl-1-(2-nitrophenyl)propoxy]methyl]-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;[[[(2R,3R,5R)-5-[4-amino-5-[[(1S)-2,2-dimethyl-1-(2-nitrophenyl)propoxy]methyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl-hydroxyphosphoryl]methylphosphonic acid;methane?
The IUPAC name of 4-amino-5-[[(1S)-2,2-dimethyl-1-(2-nitrophenyl)propoxy]methyl]-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;[[[(2R,3R,5R)-5-[4-amino-5-[[(1S)-2,2-dimethyl-1-(2-nitrophenyl)propoxy]methyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl-hydroxyphosphoryl]methylphosphonic acid;methane (CID 162043057) is 4-amino-5-[[(1S)-2,2-dimethyl-1-(2-nitrophenyl)propoxy]methyl]-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;[[[(2R,3R,5R)-5-[4-amino-5-[[(1S)-2,2-dimethyl-1-(2-nitrophenyl)propoxy]methyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl-hydroxyphosphoryl]methylphosphonic acid;methane.
What is the SMILES notation for 4-amino-5-[[(1S)-2,2-dimethyl-1-(2-nitrophenyl)propoxy]methyl]-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;[[[(2R,3R,5R)-5-[4-amino-5-[[(1S)-2,2-dimethyl-1-(2-nitrophenyl)propoxy]methyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl-hydroxyphosphoryl]methylphosphonic acid;methane?
The canonical SMILES for 4-amino-5-[[(1S)-2,2-dimethyl-1-(2-nitrophenyl)propoxy]methyl]-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;[[[(2R,3R,5R)-5-[4-amino-5-[[(1S)-2,2-dimethyl-1-(2-nitrophenyl)propoxy]methyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl-hydroxyphosphoryl]methylphosphonic acid;methane is C.CC(C)(C)[C@H](OCc1cn([C@H]2C[C@@H](O)[C@@H](CO)O2)c(=O)nc1N)c1ccccc1[N+](=O)[O-].CC(C)(C)[C@H](OCc1cn([C@H]2C[C@@H](O)[C@@H](COP(=O)(O)CP(=O)(O)CP(=O)(O)O)O2)c(=O)nc1N)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 4-amino-5-[[(1S)-2,2-dimethyl-1-(2-nitrophenyl)propoxy]methyl]-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;[[[(2R,3R,5R)-5-[4-amino-5-[[(1S)-2,2-dimethyl-1-(2-nitrophenyl)propoxy]methyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl-hydroxyphosphoryl]methylphosphonic acid;methane?
The InChIKey is YXNNSXQXAPYKSH-YUSNJPPQSA-N. The full InChI is InChI=1S/C23H35N4O14P3.C21H28N4O7.CH4/c1-23(2,3)20(15-6-4-5-7-16(15)27(30)31)39-10-14-9-26(22(29)25-21(14)24)19-8-17(28)18(41-19)11-40-44(37,38)13-42(32,33)12-43(34,35)36;1-21(2,3)18(13-6-4-5-7-14(13)25(29)30)31-11-12-9-24(20(28)23-19(12)22)17-8-15(27)16(10-26)32-17;/h4-7,9,17-20,28H,8,10-13H2,1-3H3,(H,32,33)(H,37,38)(H2,24,25,29)(H2,34,35,36);4-7,9,15-18,26-27H,8,10-11H2,1-3H3,(H2,22,23,28);1H4/t17-,18-,19-,20-;15-,16-,17-,18-;/m11./s1.
What are the key properties of 4-amino-5-[[(1S)-2,2-dimethyl-1-(2-nitrophenyl)propoxy]methyl]-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;[[[(2R,3R,5R)-5-[4-amino-5-[[(1S)-2,2-dimethyl-1-(2-nitrophenyl)propoxy]methyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl-hydroxyphosphoryl]methylphosphonic acid;methane?
4-amino-5-[[(1S)-2,2-dimethyl-1-(2-nitrophenyl)propoxy]methyl]-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;[[[(2R,3R,5R)-5-[4-amino-5-[[(1S)-2,2-dimethyl-1-(2-nitrophenyl)propoxy]methyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl-hydroxyphosphoryl]methylphosphonic acid;methane has a molecular weight of 1148.99 g/mol, XLogP of 4.57, 20 rotatable bonds, 9 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-[[(1S)-2,2-dimethyl-1-(2-nitrophenyl)propoxy]methyl]-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;[[[(2R,3R,5R)-5-[4-amino-5-[[(1S)-2,2-dimethyl-1-(2-nitrophenyl)propoxy]methyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl-hydroxyphosphoryl]methylphosphonic acid;methane is sourced from PubChem (CID 162043057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).