ethyl 2-[7-[(3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)-3-methyloxolan-2-yl]-4-(dimethylaminomethylideneamino)-2-methylsulfanylpyrrolo[2,3-d]pyrimidin-5-yl]iminoacetate

C26H34N6O9S — CID 71010360

IUPACethyl 2-[7-[(3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)-3-methyloxolan-2-yl]-4-(dimethylaminomethylideneamino)-2-methylsulfanylpyrrolo[2,3-d]pyrimidin-5-yl]iminoacetate
SMILESCCOC(=O)/C=N/c1cn(C2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@]2(C)OC(C)=O)c2nc(SC)nc(N=CN(C)C)c12
InChIInChI=1S/C26H34N6O9S/c1-9-37-19(36)10-27-17-11-32(23-20(17)22(28-13-31(6)7)29-25(30-23)42-8)24-26(5,41-16(4)35)21(39-15(3)34)18(40-24)12-38-14(2)33/h10-11,13,18,21,24H,9,12H2,1-8H3/b27-10+,28-13?/t18-,21-,24?,26-/m1/s1
InChIKeyPXEVMKKYYCGLEG-YUTUWSDWSA-N
MW606.66 g/mol
LogP2.35
Rot. Bonds11

About ethyl 2-[7-[(3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)-3-methyloxolan-2-yl]-4-(dimethylaminomethylideneamino)-2-methylsulfanylpyrrolo[2,3-d]pyrimidin-5-yl]iminoacetate

ethyl 2-[7-[(3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)-3-methyloxolan-2-yl]-4-(dimethylaminomethylideneamino)-2-methylsulfanylpyrrolo[2,3-d]pyrimidin-5-yl]iminoacetate (PubChem CID 71010360) has the molecular formula C26H34N6O9S and a molecular weight of 606.66 g/mol. Its IUPAC name is ethyl 2-[7-[(3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)-3-methyloxolan-2-yl]-4-(dimethylaminomethylideneamino)-2-methylsulfanylpyrrolo[2,3-d]pyrimidin-5-yl]iminoacetate.

Molecular Properties

Compound Nameethyl 2-[7-[(3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)-3-methyloxolan-2-yl]-4-(dimethylaminomethylideneamino)-2-methylsulfanylpyrrolo[2,3-d]pyrimidin-5-yl]iminoacetate
PubChem CID71010360
Molecular FormulaC26H34N6O9S
Molecular Weight606.66 g/mol
Exact Mass606.21
IUPAC Nameethyl 2-[7-[(3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)-3-methyloxolan-2-yl]-4-(dimethylaminomethylideneamino)-2-methylsulfanylpyrrolo[2,3-d]pyrimidin-5-yl]iminoacetate
SMILESCCOC(=O)/C=N/c1cn(C2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@]2(C)OC(C)=O)c2nc(SC)nc(N=CN(C)C)c12
InChIInChI=1S/C26H34N6O9S/c1-9-37-19(36)10-27-17-11-32(23-20(17)22(28-13-31(6)7)29-25(30-23)42-8)24-26(5,41-16(4)35)21(39-15(3)34)18(40-24)12-38-14(2)33/h10-11,13,18,21,24H,9,12H2,1-8H3/b27-10+,28-13?/t18-,21-,24?,26-/m1/s1
InChIKeyPXEVMKKYYCGLEG-YUTUWSDWSA-N
XLogP2.35
TPSA173.10 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.66
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze ethyl 2-[7-[(3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)-3-methyloxolan-2-yl]-4-(dimethylaminomethylideneamino)-2-methylsulfanylpyrrolo[2,3-d]pyrimidin-5-yl]iminoacetate with MolForge

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Related Compounds

[(2R,3R,4R)-3,4-diacetyloxy-5-[5-amino-4-(dimethylaminomethylideneamino)-2-methylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl]-4-methyloxolan-2-yl]methyl acetate
CID 71010362
[(2R,3R,4S)-3,4-diacetyloxy-5-[4-[(2-chloroacetyl)amino]-2-methylsulfanyl-5-nitropyrrolo[2,3-d]pyrimidin-7-yl]-4-methyloxolan-2-yl]methyl acetate
CID 162117225
[(2R,3R)-3,4-diacetyloxy-5-[4-[(2-chloroacetyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-methylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl]-4-methyloxolan-2-yl]methyl acetate
CID 89139026
[(2R,3R,5R)-3,4-diacetyloxy-5-(4-amino-5-nitropyrrolo[2,3-d]pyrimidin-7-yl)-4-methyloxolan-2-yl]methyl acetate
CID 71066335
[3,4-diacetyloxy-5-(4-chloro-5-nitropyrrolo[2,3-d]pyrimidin-7-yl)-4-methyloxolan-2-yl]methyl acetate
CID 21040846
[(2R,3R,4R)-3,4-diacetyloxy-5-(10-methoxy-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),9,11-hexaen-3-yl)-4-methyloxolan-2-yl]methyl acetate
CID 58959158
[3-acetyloxy-4-methyl-5-(6-methyl-2-methylsulfanylpurin-9-yl)oxolan-2-yl]methyl acetate
CID 76798936
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(4-methylsulfanyl-2-oxo-1,3,5-triazin-1-yl)oxan-2-yl]methyl acetate
CID 102411723
[(2R,3R,4R,5S)-3-acetyloxy-5-[5-(2-chloroacetyl)-4-(dimethylaminomethylideneamino)-1H-imidazol-2-yl]-4-fluorooxolan-2-yl]methyl acetate
CID 173346476
[(2R,3R,4R,5R)-4-acetyloxy-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[(benzylamino)-[2-(3-hydroxy-2,2-dimethylpropanoyl)sulfanylethoxy]phosphoryl]oxymethyl]-4-methyloxolan-3-yl] acetate;methane
CID 161422054
[(3R,4R,5R)-4-acetyloxy-5-(acetyloxymethyl)-2-(12-amino-10-oxo-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-3-yl)-3-methyloxolan-3-yl] 3-morpholin-4-ylpropanoate
CID 136505065
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[5-(dimethylaminomethylideneamino)-4-formylpyrazol-1-yl]oxolan-2-yl]methyl acetate
CID 23253541

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[7-[(3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)-3-methyloxolan-2-yl]-4-(dimethylaminomethylideneamino)-2-methylsulfanylpyrrolo[2,3-d]pyrimidin-5-yl]iminoacetate?
The IUPAC name of ethyl 2-[7-[(3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)-3-methyloxolan-2-yl]-4-(dimethylaminomethylideneamino)-2-methylsulfanylpyrrolo[2,3-d]pyrimidin-5-yl]iminoacetate (CID 71010360) is ethyl 2-[7-[(3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)-3-methyloxolan-2-yl]-4-(dimethylaminomethylideneamino)-2-methylsulfanylpyrrolo[2,3-d]pyrimidin-5-yl]iminoacetate.
What is the SMILES notation for ethyl 2-[7-[(3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)-3-methyloxolan-2-yl]-4-(dimethylaminomethylideneamino)-2-methylsulfanylpyrrolo[2,3-d]pyrimidin-5-yl]iminoacetate?
The canonical SMILES for ethyl 2-[7-[(3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)-3-methyloxolan-2-yl]-4-(dimethylaminomethylideneamino)-2-methylsulfanylpyrrolo[2,3-d]pyrimidin-5-yl]iminoacetate is CCOC(=O)/C=N/c1cn(C2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@]2(C)OC(C)=O)c2nc(SC)nc(N=CN(C)C)c12.
What is the InChIKey of ethyl 2-[7-[(3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)-3-methyloxolan-2-yl]-4-(dimethylaminomethylideneamino)-2-methylsulfanylpyrrolo[2,3-d]pyrimidin-5-yl]iminoacetate?
The InChIKey is PXEVMKKYYCGLEG-YUTUWSDWSA-N. The full InChI is InChI=1S/C26H34N6O9S/c1-9-37-19(36)10-27-17-11-32(23-20(17)22(28-13-31(6)7)29-25(30-23)42-8)24-26(5,41-16(4)35)21(39-15(3)34)18(40-24)12-38-14(2)33/h10-11,13,18,21,24H,9,12H2,1-8H3/b27-10+,28-13?/t18-,21-,24?,26-/m1/s1.
What are the key properties of ethyl 2-[7-[(3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)-3-methyloxolan-2-yl]-4-(dimethylaminomethylideneamino)-2-methylsulfanylpyrrolo[2,3-d]pyrimidin-5-yl]iminoacetate?
ethyl 2-[7-[(3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)-3-methyloxolan-2-yl]-4-(dimethylaminomethylideneamino)-2-methylsulfanylpyrrolo[2,3-d]pyrimidin-5-yl]iminoacetate has a molecular weight of 606.66 g/mol, XLogP of 2.35, 11 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[7-[(3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)-3-methyloxolan-2-yl]-4-(dimethylaminomethylideneamino)-2-methylsulfanylpyrrolo[2,3-d]pyrimidin-5-yl]iminoacetate is sourced from PubChem (CID 71010360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).