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

C28H40ClN6O9P — CID 118478738

IUPACethyl 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
SMILESCCCCOP(=O)(OCCCC)C(OC[C@H]1O[C@@H](n2cnc3c(-n4ccnc4)nc(Cl)nc32)[C@@H]2OC(C)(C)O[C@@H]21)C(=O)OCC
InChIInChI=1S/C28H40ClN6O9P/c1-6-9-13-40-45(37,41-14-10-7-2)26(25(36)38-8-3)39-15-18-20-21(44-28(4,5)43-20)24(42-18)35-17-31-19-22(34-12-11-30-16-34)32-27(29)33-23(19)35/h11-12,16-18,20-21,24,26H,6-10,13-15H2,1-5H3/t18-,20-,21-,24-,26?/m1/s1
InChIKeyAYSLOQZCSWZDQV-WYORWXQISA-N
MW671.09 g/mol
LogP4.82
Rot. Bonds16

About 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

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 (PubChem CID 118478738) has the molecular formula C28H40ClN6O9P and a molecular weight of 671.09 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID118478738
Molecular FormulaC28H40ClN6O9P
Molecular Weight671.09 g/mol
Exact Mass670.23
IUPAC Nameethyl 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
SMILESCCCCOP(=O)(OCCCC)C(OC[C@H]1O[C@@H](n2cnc3c(-n4ccnc4)nc(Cl)nc32)[C@@H]2OC(C)(C)O[C@@H]21)C(=O)OCC
InChIInChI=1S/C28H40ClN6O9P/c1-6-9-13-40-45(37,41-14-10-7-2)26(25(36)38-8-3)39-15-18-20-21(44-28(4,5)43-20)24(42-18)35-17-31-19-22(34-12-11-30-16-34)32-27(29)33-23(19)35/h11-12,16-18,20-21,24,26H,6-10,13-15H2,1-5H3/t18-,20-,21-,24-,26?/m1/s1
InChIKeyAYSLOQZCSWZDQV-WYORWXQISA-N
XLogP4.82
TPSA160.17 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.09
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

[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
ethyl (2R)-2-[[(3aR,4R,6R,6aR)-4-[2-chloro-6-(ethylamino)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-2-diethoxyphosphorylpropanoate
CID 126599461
[(1R)-1-[[(2R,3S,4R,5R)-5-(2-chloro-6-methylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid;[(1S)-1-[[(2R,3S,4R,5R)-5-(2-chloro-6-methylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid
CID 159684610
[(1R)-1-[[(2R,3S,4R,5R)-5-(2-chloro-6-methylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid
CID 118469629
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
[(1R)-1-[[(2R,3S,4R,5R)-5-[2-chloro-6-(methylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid
CID 118469398
[(1R)-1-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid;[(1S)-1-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid
CID 158850361
[1-[[5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid
CID 118469542
[(1R)-1-[[(2R,3R,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid
CID 118469743
[(1S)-1-[[(2R,3S,4R,5R)-5-(2-chloro-6-ethoxypurin-9-yl)-4-hydroxy-3-methoxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid
CID 144952551
CID 118478703
CID 118478703
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCOP(=O)(OCCCC)C(OC[C@H]1O[C@@H](n2cnc3c(-n4ccnc4)nc(Cl)nc32)[C@@H]2OC(C)(C)O[C@@H]21)C(=O)OCC.
What is the InChIKey of 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?
The InChIKey is AYSLOQZCSWZDQV-WYORWXQISA-N. The full InChI is InChI=1S/C28H40ClN6O9P/c1-6-9-13-40-45(37,41-14-10-7-2)26(25(36)38-8-3)39-15-18-20-21(44-28(4,5)43-20)24(42-18)35-17-31-19-22(34-12-11-30-16-34)32-27(29)33-23(19)35/h11-12,16-18,20-21,24,26H,6-10,13-15H2,1-5H3/t18-,20-,21-,24-,26?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 671.09 g/mol, XLogP of 4.82, 16 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118478738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).