N-[9-[(2R,3R,4S,5R)-5-[2-[[(2R,3S,4R,5R)-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl]methylsulfonyl]ethyl]-3-hydroxy-4-(hydroxymethyl)oxolan-2-yl]-6-[2-(4-nitrophenyl)ethoxy]purin-2-yl]-2-methylpropanamide

C51H62N8O14SSi — CID 10796197

IUPACN-[9-[(2R,3R,4S,5R)-5-[2-[[(2R,3S,4R,5R)-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl]methylsulfonyl]ethyl]-3-hydroxy-4-(hydroxymethyl)oxolan-2-yl]-6-[2-(4-nitrophenyl)ethoxy]purin-2-yl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1nc(OCCc2ccc([N+](=O)[O-])cc2)c2ncn([C@@H]3O[C@H](CCS(=O)(=O)C[C@H]4[C@@H](O)[C@H](n5ccc(=O)[nH]c5=O)O[C@@H]4CCO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)[C@@H](CO)[C@H]3O)c2n1
InChIInChI=1S/C51H62N8O14SSi/c1-31(2)45(64)55-49-54-44-41(46(56-49)70-25-21-32-16-18-33(19-17-32)59(66)67)52-30-58(44)48-42(62)36(28-60)39(73-48)23-27-74(68,69)29-37-38(72-47(43(37)63)57-24-20-40(61)53-50(57)65)22-26-71-75(51(3,4)5,34-12-8-6-9-13-34)35-14-10-7-11-15-35/h6-20,24,30-31,36-39,42-43,47-48,60,62-63H,21-23,25-29H2,1-5H3,(H,53,61,65)(H,54,55,56,64)/t36-,37-,38-,39-,42-,43-,47-,48-/m1/s1
InChIKeyHQAFURFUPFEMGM-SYBZBAHISA-N
MW1071.25 g/mol
LogP3.01
Rot. Bonds21

About N-[9-[(2R,3R,4S,5R)-5-[2-[[(2R,3S,4R,5R)-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl]methylsulfonyl]ethyl]-3-hydroxy-4-(hydroxymethyl)oxolan-2-yl]-6-[2-(4-nitrophenyl)ethoxy]purin-2-yl]-2-methylpropanamide

N-[9-[(2R,3R,4S,5R)-5-[2-[[(2R,3S,4R,5R)-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl]methylsulfonyl]ethyl]-3-hydroxy-4-(hydroxymethyl)oxolan-2-yl]-6-[2-(4-nitrophenyl)ethoxy]purin-2-yl]-2-methylpropanamide (PubChem CID 10796197) has the molecular formula C51H62N8O14SSi and a molecular weight of 1071.25 g/mol. Its IUPAC name is N-[9-[(2R,3R,4S,5R)-5-[2-[[(2R,3S,4R,5R)-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl]methylsulfonyl]ethyl]-3-hydroxy-4-(hydroxymethyl)oxolan-2-yl]-6-[2-(4-nitrophenyl)ethoxy]purin-2-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[9-[(2R,3R,4S,5R)-5-[2-[[(2R,3S,4R,5R)-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl]methylsulfonyl]ethyl]-3-hydroxy-4-(hydroxymethyl)oxolan-2-yl]-6-[2-(4-nitrophenyl)ethoxy]purin-2-yl]-2-methylpropanamide
PubChem CID10796197
Molecular FormulaC51H62N8O14SSi
Molecular Weight1071.25 g/mol
Exact Mass1070.39
IUPAC NameN-[9-[(2R,3R,4S,5R)-5-[2-[[(2R,3S,4R,5R)-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl]methylsulfonyl]ethyl]-3-hydroxy-4-(hydroxymethyl)oxolan-2-yl]-6-[2-(4-nitrophenyl)ethoxy]purin-2-yl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1nc(OCCc2ccc([N+](=O)[O-])cc2)c2ncn([C@@H]3O[C@H](CCS(=O)(=O)C[C@H]4[C@@H](O)[C@H](n5ccc(=O)[nH]c5=O)O[C@@H]4CCO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)[C@@H](CO)[C@H]3O)c2n1
InChIInChI=1S/C51H62N8O14SSi/c1-31(2)45(64)55-49-54-44-41(46(56-49)70-25-21-32-16-18-33(19-17-32)59(66)67)52-30-58(44)48-42(62)36(28-60)39(73-48)23-27-74(68,69)29-37-38(72-47(43(37)63)57-24-20-40(61)53-50(57)65)22-26-71-75(51(3,4)5,34-12-8-6-9-13-34)35-14-10-7-11-15-35/h6-20,24,30-31,36-39,42-43,47-48,60,62-63H,21-23,25-29H2,1-5H3,(H,53,61,65)(H,54,55,56,64)/t36-,37-,38-,39-,42-,43-,47-,48-/m1/s1
InChIKeyHQAFURFUPFEMGM-SYBZBAHISA-N
XLogP3.01
TPSA302.45 Ų
H-Bond Donors5
H-Bond Acceptors19
Rotatable Bonds21
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001071.25
LogP ≤ 53.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze N-[9-[(2R,3R,4S,5R)-5-[2-[[(2R,3S,4R,5R)-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl]methylsulfonyl]ethyl]-3-hydroxy-4-(hydroxymethyl)oxolan-2-yl]-6-[2-(4-nitrophenyl)ethoxy]purin-2-yl]-2-methylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[2-(4-nitrophenyl)ethoxy]purin-2-yl]-2-methylpropanamide
CID 131885644
N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[2-(4-nitrophenyl)ethoxy]purin-2-yl]benzamide
CID 175677260
2-(4-nitrophenyl)ethyl N-[9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-[1-[2-(4-nitrophenyl)ethoxy]ethoxy]oxolan-2-yl]-6-[2-(4-nitrophenyl)ethoxy]purin-2-yl]carbamate
CID 139663579
S-[[(2S,3S,4R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl]methyl] ethanethioate
CID 10721488
N-[9-[(1R,3R,4R,5S)-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-2,6-dioxabicyclo[3.2.0]heptan-3-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 136748419
[(2R,3R,4R,5S)-5-(azidomethyl)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
CID 11585039
N-[9-[(3S,4R)-5-ethyl-3-hydroxy-4-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 137282289
N-[9-[(2R,3R,4R,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[2-(methylideneamino)oxyethoxy]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 136901632
N-[9-[(2R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-tritylmorpholin-2-yl]-6-[(4-methylphenyl)methoxy]purin-2-yl]-2-methylpropanamide
CID 170719592
[(2R,3R,4R,5R)-2-[2-amino-6-[2-(4-nitrophenyl)ethoxy]purin-9-yl]-5-ethyl-4-methyloxolan-3-yl] acetate
CID 159247213
2-(4-nitrophenyl)ethyl N-[9-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-[2-(4-nitrophenyl)ethoxy]phosphanyl]peroxy-3-[2-(4-nitrophenyl)ethoxycarbonylamino]oxolan-2-yl]-6-[2-(4-nitrophenyl)ethoxy]purin-2-yl]carbamate
CID 136691187
1-[(3aR,4R,6R,6aS)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(2-nitrophenyl)methoxy]-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazol-4-yl]pyrimidine-2,4-dione
CID 11734981

Frequently Asked Questions

What is the IUPAC name of N-[9-[(2R,3R,4S,5R)-5-[2-[[(2R,3S,4R,5R)-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl]methylsulfonyl]ethyl]-3-hydroxy-4-(hydroxymethyl)oxolan-2-yl]-6-[2-(4-nitrophenyl)ethoxy]purin-2-yl]-2-methylpropanamide?
The IUPAC name of N-[9-[(2R,3R,4S,5R)-5-[2-[[(2R,3S,4R,5R)-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl]methylsulfonyl]ethyl]-3-hydroxy-4-(hydroxymethyl)oxolan-2-yl]-6-[2-(4-nitrophenyl)ethoxy]purin-2-yl]-2-methylpropanamide (CID 10796197) is N-[9-[(2R,3R,4S,5R)-5-[2-[[(2R,3S,4R,5R)-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl]methylsulfonyl]ethyl]-3-hydroxy-4-(hydroxymethyl)oxolan-2-yl]-6-[2-(4-nitrophenyl)ethoxy]purin-2-yl]-2-methylpropanamide.
What is the SMILES notation for N-[9-[(2R,3R,4S,5R)-5-[2-[[(2R,3S,4R,5R)-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl]methylsulfonyl]ethyl]-3-hydroxy-4-(hydroxymethyl)oxolan-2-yl]-6-[2-(4-nitrophenyl)ethoxy]purin-2-yl]-2-methylpropanamide?
The canonical SMILES for N-[9-[(2R,3R,4S,5R)-5-[2-[[(2R,3S,4R,5R)-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl]methylsulfonyl]ethyl]-3-hydroxy-4-(hydroxymethyl)oxolan-2-yl]-6-[2-(4-nitrophenyl)ethoxy]purin-2-yl]-2-methylpropanamide is CC(C)C(=O)Nc1nc(OCCc2ccc([N+](=O)[O-])cc2)c2ncn([C@@H]3O[C@H](CCS(=O)(=O)C[C@H]4[C@@H](O)[C@H](n5ccc(=O)[nH]c5=O)O[C@@H]4CCO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)[C@@H](CO)[C@H]3O)c2n1.
What is the InChIKey of N-[9-[(2R,3R,4S,5R)-5-[2-[[(2R,3S,4R,5R)-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl]methylsulfonyl]ethyl]-3-hydroxy-4-(hydroxymethyl)oxolan-2-yl]-6-[2-(4-nitrophenyl)ethoxy]purin-2-yl]-2-methylpropanamide?
The InChIKey is HQAFURFUPFEMGM-SYBZBAHISA-N. The full InChI is InChI=1S/C51H62N8O14SSi/c1-31(2)45(64)55-49-54-44-41(46(56-49)70-25-21-32-16-18-33(19-17-32)59(66)67)52-30-58(44)48-42(62)36(28-60)39(73-48)23-27-74(68,69)29-37-38(72-47(43(37)63)57-24-20-40(61)53-50(57)65)22-26-71-75(51(3,4)5,34-12-8-6-9-13-34)35-14-10-7-11-15-35/h6-20,24,30-31,36-39,42-43,47-48,60,62-63H,21-23,25-29H2,1-5H3,(H,53,61,65)(H,54,55,56,64)/t36-,37-,38-,39-,42-,43-,47-,48-/m1/s1.
What are the key properties of N-[9-[(2R,3R,4S,5R)-5-[2-[[(2R,3S,4R,5R)-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl]methylsulfonyl]ethyl]-3-hydroxy-4-(hydroxymethyl)oxolan-2-yl]-6-[2-(4-nitrophenyl)ethoxy]purin-2-yl]-2-methylpropanamide?
N-[9-[(2R,3R,4S,5R)-5-[2-[[(2R,3S,4R,5R)-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl]methylsulfonyl]ethyl]-3-hydroxy-4-(hydroxymethyl)oxolan-2-yl]-6-[2-(4-nitrophenyl)ethoxy]purin-2-yl]-2-methylpropanamide has a molecular weight of 1071.25 g/mol, XLogP of 3.01, 21 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[(2R,3R,4S,5R)-5-[2-[[(2R,3S,4R,5R)-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl]methylsulfonyl]ethyl]-3-hydroxy-4-(hydroxymethyl)oxolan-2-yl]-6-[2-(4-nitrophenyl)ethoxy]purin-2-yl]-2-methylpropanamide is sourced from PubChem (CID 10796197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).