tert-butyl N-[9-[(3aR,4R,6R,6aR)-6-[[2-(2-acetylhydrazinyl)-1-bis(phenylmethoxy)phosphoryl-2-oxoethoxy]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-chloropurin-6-yl]carbamate

C36H43ClN7O11P — CID 140773136

IUPACtert-butyl N-[9-[(3aR,4R,6R,6aR)-6-[[2-(2-acetylhydrazinyl)-1-bis(phenylmethoxy)phosphoryl-2-oxoethoxy]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-chloropurin-6-yl]carbamate
SMILESCC(=O)NNC(=O)C(OC[C@H]1O[C@@H](n2cnc3c(NC(=O)OC(C)(C)C)nc(Cl)nc32)[C@@H]2OC(C)(C)O[C@@H]21)P(=O)(OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C36H43ClN7O11P/c1-21(45)42-43-30(46)32(56(48,50-17-22-13-9-7-10-14-22)51-18-23-15-11-8-12-16-23)49-19-24-26-27(54-36(5,6)53-26)31(52-24)44-20-38-25-28(39-33(37)41-29(25)44)40-34(47)55-35(2,3)4/h7-16,20,24,26-27,31-32H,17-19H2,1-6H3,(H,42,45)(H,43,46)(H,39,40,41,47)/t24-,26-,27-,31-,32?/m1/s1
InChIKeyBPCFAVGWZIOIAG-ZMDHAGMESA-N
MW816.20 g/mol
LogP5.38
Rot. Bonds13

About tert-butyl N-[9-[(3aR,4R,6R,6aR)-6-[[2-(2-acetylhydrazinyl)-1-bis(phenylmethoxy)phosphoryl-2-oxoethoxy]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-chloropurin-6-yl]carbamate

tert-butyl N-[9-[(3aR,4R,6R,6aR)-6-[[2-(2-acetylhydrazinyl)-1-bis(phenylmethoxy)phosphoryl-2-oxoethoxy]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-chloropurin-6-yl]carbamate (PubChem CID 140773136) has the molecular formula C36H43ClN7O11P and a molecular weight of 816.20 g/mol. Its IUPAC name is tert-butyl N-[9-[(3aR,4R,6R,6aR)-6-[[2-(2-acetylhydrazinyl)-1-bis(phenylmethoxy)phosphoryl-2-oxoethoxy]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-chloropurin-6-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[9-[(3aR,4R,6R,6aR)-6-[[2-(2-acetylhydrazinyl)-1-bis(phenylmethoxy)phosphoryl-2-oxoethoxy]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-chloropurin-6-yl]carbamate
PubChem CID140773136
Molecular FormulaC36H43ClN7O11P
Molecular Weight816.20 g/mol
Exact Mass815.24
IUPAC Nametert-butyl N-[9-[(3aR,4R,6R,6aR)-6-[[2-(2-acetylhydrazinyl)-1-bis(phenylmethoxy)phosphoryl-2-oxoethoxy]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-chloropurin-6-yl]carbamate
SMILESCC(=O)NNC(=O)C(OC[C@H]1O[C@@H](n2cnc3c(NC(=O)OC(C)(C)C)nc(Cl)nc32)[C@@H]2OC(C)(C)O[C@@H]21)P(=O)(OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C36H43ClN7O11P/c1-21(45)42-43-30(46)32(56(48,50-17-22-13-9-7-10-14-22)51-18-23-15-11-8-12-16-23)49-19-24-26-27(54-36(5,6)53-26)31(52-24)44-20-38-25-28(39-33(37)41-29(25)44)40-34(47)55-35(2,3)4/h7-16,20,24,26-27,31-32H,17-19H2,1-6H3,(H,42,45)(H,43,46)(H,39,40,41,47)/t24-,26-,27-,31-,32?/m1/s1
InChIKeyBPCFAVGWZIOIAG-ZMDHAGMESA-N
XLogP5.38
TPSA212.58 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500816.20
LogP ≤ 55.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze tert-butyl N-[9-[(3aR,4R,6R,6aR)-6-[[2-(2-acetylhydrazinyl)-1-bis(phenylmethoxy)phosphoryl-2-oxoethoxy]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-chloropurin-6-yl]carbamate 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

tert-butyl N-[9-[(3aR,4R,6R,6aR)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-benzylpurin-6-yl]carbamate
CID 126586611
CID 118478703
CID 118478703
2-[(3aS,4R,6R)-4-[6-(benzylamino)-2-chloropurin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethylphosphonic acid
CID 158250380
methyl 2-[[(3aR,4R,6R,6aR)-4-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-2-phosphorosooxyacetate
CID 126586570
benzyl N-[9-[(3aR,4S,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]carbamate
CID 22298179
[(1R)-1-[[(2R,3R,4S,5R)-5-[2-chloro-6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid
CID 134326810
tert-butyl N-[9-[(3aS,4R,6R)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]carbamate
CID 122534103
tert-butyl N-[9-[(3aR,4R,6R,6aR)-6-(aminomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]carbamate
CID 11560506
tert-butyl N-[9-[(2R,3R,4S,5R)-5-[[(2S)-2-(2-tert-butyl-3-oxooxaziridin-2-ium-2-yl)-3-phenylpropanoyl]sulfamoyloxymethyl]-3,4-dihydroxyoxolan-2-yl]-2-chloropurin-6-yl]carbamate
CID 88657108
[1-[[(3aR,4R,6R,6aR)-4-(6-amino-2-chloropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-2-(2-methylpropylamino)-2-oxoethyl]phosphonic acid
CID 126569791
tert-butyl N-[9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-[[methyl(methylsulfonyl)amino]methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]carbamate
CID 165065183
ethyl 2-[[(3aR,4R,6R,6aR)-4-(2-chloro-6-imidazol-1-ylpurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-2-dibutoxyphosphorylacetate
CID 118478738

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[9-[(3aR,4R,6R,6aR)-6-[[2-(2-acetylhydrazinyl)-1-bis(phenylmethoxy)phosphoryl-2-oxoethoxy]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-chloropurin-6-yl]carbamate?
The IUPAC name of tert-butyl N-[9-[(3aR,4R,6R,6aR)-6-[[2-(2-acetylhydrazinyl)-1-bis(phenylmethoxy)phosphoryl-2-oxoethoxy]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-chloropurin-6-yl]carbamate (CID 140773136) is tert-butyl N-[9-[(3aR,4R,6R,6aR)-6-[[2-(2-acetylhydrazinyl)-1-bis(phenylmethoxy)phosphoryl-2-oxoethoxy]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-chloropurin-6-yl]carbamate.
What is the SMILES notation for tert-butyl N-[9-[(3aR,4R,6R,6aR)-6-[[2-(2-acetylhydrazinyl)-1-bis(phenylmethoxy)phosphoryl-2-oxoethoxy]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-chloropurin-6-yl]carbamate?
The canonical SMILES for tert-butyl N-[9-[(3aR,4R,6R,6aR)-6-[[2-(2-acetylhydrazinyl)-1-bis(phenylmethoxy)phosphoryl-2-oxoethoxy]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-chloropurin-6-yl]carbamate is CC(=O)NNC(=O)C(OC[C@H]1O[C@@H](n2cnc3c(NC(=O)OC(C)(C)C)nc(Cl)nc32)[C@@H]2OC(C)(C)O[C@@H]21)P(=O)(OCc1ccccc1)OCc1ccccc1.
What is the InChIKey of tert-butyl N-[9-[(3aR,4R,6R,6aR)-6-[[2-(2-acetylhydrazinyl)-1-bis(phenylmethoxy)phosphoryl-2-oxoethoxy]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-chloropurin-6-yl]carbamate?
The InChIKey is BPCFAVGWZIOIAG-ZMDHAGMESA-N. The full InChI is InChI=1S/C36H43ClN7O11P/c1-21(45)42-43-30(46)32(56(48,50-17-22-13-9-7-10-14-22)51-18-23-15-11-8-12-16-23)49-19-24-26-27(54-36(5,6)53-26)31(52-24)44-20-38-25-28(39-33(37)41-29(25)44)40-34(47)55-35(2,3)4/h7-16,20,24,26-27,31-32H,17-19H2,1-6H3,(H,42,45)(H,43,46)(H,39,40,41,47)/t24-,26-,27-,31-,32?/m1/s1.
What are the key properties of tert-butyl N-[9-[(3aR,4R,6R,6aR)-6-[[2-(2-acetylhydrazinyl)-1-bis(phenylmethoxy)phosphoryl-2-oxoethoxy]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-chloropurin-6-yl]carbamate?
tert-butyl N-[9-[(3aR,4R,6R,6aR)-6-[[2-(2-acetylhydrazinyl)-1-bis(phenylmethoxy)phosphoryl-2-oxoethoxy]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-chloropurin-6-yl]carbamate has a molecular weight of 816.20 g/mol, XLogP of 5.38, 13 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[9-[(3aR,4R,6R,6aR)-6-[[2-(2-acetylhydrazinyl)-1-bis(phenylmethoxy)phosphoryl-2-oxoethoxy]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-chloropurin-6-yl]carbamate is sourced from PubChem (CID 140773136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).