[(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

C22H30N6O7S — CID 71010362

IUPAC[(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
SMILESCSc1nc(N=CN(C)C)c2c(N)cn(C3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@]3(C)OC(C)=O)c2n1
InChIInChI=1S/C22H30N6O7S/c1-11(29)32-9-15-17(33-12(2)30)22(4,35-13(3)31)20(34-15)28-8-14(23)16-18(24-10-27(5)6)25-21(36-7)26-19(16)28/h8,10,15,17,20H,9,23H2,1-7H3/t15-,17-,20?,22-/m1/s1
InChIKeyFINUPFRRJVLOHX-LYFFMUHPSA-N
MW522.58 g/mol
LogP1.67
Rot. Bonds8

About [(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

[(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 (PubChem CID 71010362) has the molecular formula C22H30N6O7S and a molecular weight of 522.58 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID71010362
Molecular FormulaC22H30N6O7S
Molecular Weight522.58 g/mol
Exact Mass522.19
IUPAC Name[(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
SMILESCSc1nc(N=CN(C)C)c2c(N)cn(C3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@]3(C)OC(C)=O)c2n1
InChIInChI=1S/C22H30N6O7S/c1-11(29)32-9-15-17(33-12(2)30)22(4,35-13(3)31)20(34-15)28-8-14(23)16-18(24-10-27(5)6)25-21(36-7)26-19(16)28/h8,10,15,17,20H,9,23H2,1-7H3/t15-,17-,20?,22-/m1/s1
InChIKeyFINUPFRRJVLOHX-LYFFMUHPSA-N
XLogP1.67
TPSA160.46 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.58
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

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 [(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 with MolForge

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Related Compounds

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
[(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
[(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
[3-acetyloxy-4-methyl-5-(6-methyl-2-methylsulfanylpurin-9-yl)oxolan-2-yl]methyl acetate
CID 76798936
[(2R,3R,4R,5R)-5-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3-(2-amino-3-methylbutanoyl)oxy-4-hydroxy-4-methyloxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate
CID 126561679
[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dibenzoyloxy-4-methyloxolan-2-yl]methyl benzoate
CID 67175371
[(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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CSc1nc(N=CN(C)C)c2c(N)cn(C3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@]3(C)OC(C)=O)c2n1.
What is the InChIKey of [(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?
The InChIKey is FINUPFRRJVLOHX-LYFFMUHPSA-N. The full InChI is InChI=1S/C22H30N6O7S/c1-11(29)32-9-15-17(33-12(2)30)22(4,35-13(3)31)20(34-15)28-8-14(23)16-18(24-10-27(5)6)25-21(36-7)26-19(16)28/h8,10,15,17,20H,9,23H2,1-7H3/t15-,17-,20?,22-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 522.58 g/mol, XLogP of 1.67, 8 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 71010362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).