(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

C24H33N5O7 — CID 118186313

IUPAC(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
SMILESCOC1N=C(N)Nc2c1c(CO[C@H](c1ccccc1[N+](=O)[O-])C(C)(C)C)cn2[C@H]1CC(O)[C@@H](CO)O1
InChIInChI=1S/C24H33N5O7/c1-24(2,3)20(14-7-5-6-8-15(14)29(32)33)35-12-13-10-28(18-9-16(31)17(11-30)36-18)21-19(13)22(34-4)27-23(25)26-21/h5-8,10,16-18,20,22,30-31H,9,11-12H2,1-4H3,(H3,25,26,27)/t16?,17-,18-,20-,22?/m1/s1
InChIKeyLXWXPXDTSPIXKF-WCGAQLSCSA-N
MW503.56 g/mol
LogP2.73
Rot. Bonds8

About (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

(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 (PubChem CID 118186313) has the molecular formula C24H33N5O7 and a molecular weight of 503.56 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID118186313
Molecular FormulaC24H33N5O7
Molecular Weight503.56 g/mol
Exact Mass503.24
IUPAC Name(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
SMILESCOC1N=C(N)Nc2c1c(CO[C@H](c1ccccc1[N+](=O)[O-])C(C)(C)C)cn2[C@H]1CC(O)[C@@H](CO)O1
InChIInChI=1S/C24H33N5O7/c1-24(2,3)20(14-7-5-6-8-15(14)29(32)33)35-12-13-10-28(18-9-16(31)17(11-30)36-18)21-19(13)22(34-4)27-23(25)26-21/h5-8,10,16-18,20,22,30-31H,9,11-12H2,1-4H3,(H3,25,26,27)/t16?,17-,18-,20-,22?/m1/s1
InChIKeyLXWXPXDTSPIXKF-WCGAQLSCSA-N
XLogP2.73
TPSA166.63 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.56
LogP ≤ 52.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

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-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
2-amino-5-[[1-(4,5-dimethoxy-2-nitrophenyl)-2,2-dimethylpropoxy]methyl]-7-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one
CID 136608681
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
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,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,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
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-4-[1-(2-nitrophenyl)ethoxy]pyrimidin-2-one
CID 102217394
5-[(1S)-2,2-dimethyl-1-(2-nitrophenyl)propoxy]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 161162374
[[(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
1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[[(1S)-1-(4-iodo-2-nitrophenyl)-2-methylpropoxy]methyl]pyrimidine-2,4-dione
CID 58520479
5-[[2,2-dimethyl-1-[2-nitro-4-[3-(2-oxochromen-7-yl)oxyprop-1-ynyl]phenyl]propoxy]methyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 121268878

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COC1N=C(N)Nc2c1c(CO[C@H](c1ccccc1[N+](=O)[O-])C(C)(C)C)cn2[C@H]1CC(O)[C@@H](CO)O1.
What is the InChIKey of (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?
The InChIKey is LXWXPXDTSPIXKF-WCGAQLSCSA-N. The full InChI is InChI=1S/C24H33N5O7/c1-24(2,3)20(14-7-5-6-8-15(14)29(32)33)35-12-13-10-28(18-9-16(31)17(11-30)36-18)21-19(13)22(34-4)27-23(25)26-21/h5-8,10,16-18,20,22,30-31H,9,11-12H2,1-4H3,(H3,25,26,27)/t16?,17-,18-,20-,22?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 503.56 g/mol, XLogP of 2.73, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 118186313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).