methyl 2-[(2S,4R,5R)-4-acetyloxy-5-[2-amino-7-(2,2-difluoroethyl)-8-oxopurin-9-yl]oxolan-2-yl]acetate

C16H19F2N5O6 — CID 175110046

IUPACmethyl 2-[(2S,4R,5R)-4-acetyloxy-5-[2-amino-7-(2,2-difluoroethyl)-8-oxopurin-9-yl]oxolan-2-yl]acetate
SMILESCOC(=O)C[C@@H]1C[C@@H](OC(C)=O)[C@H](n2c(=O)n(CC(F)F)c3cnc(N)nc32)O1
InChIInChI=1S/C16H19F2N5O6/c1-7(24)28-10-3-8(4-12(25)27-2)29-14(10)23-13-9(5-20-15(19)21-13)22(16(23)26)6-11(17)18/h5,8,10-11,14H,3-4,6H2,1-2H3,(H2,19,20,21)/t8-,10+,14+/m0/s1
InChIKeyQHFCVAGFHVHXHW-LLHLLMPMSA-N
MW415.35 g/mol
LogP0.22
Rot. Bonds6

About methyl 2-[(2S,4R,5R)-4-acetyloxy-5-[2-amino-7-(2,2-difluoroethyl)-8-oxopurin-9-yl]oxolan-2-yl]acetate

methyl 2-[(2S,4R,5R)-4-acetyloxy-5-[2-amino-7-(2,2-difluoroethyl)-8-oxopurin-9-yl]oxolan-2-yl]acetate (PubChem CID 175110046) has the molecular formula C16H19F2N5O6 and a molecular weight of 415.35 g/mol. Its IUPAC name is methyl 2-[(2S,4R,5R)-4-acetyloxy-5-[2-amino-7-(2,2-difluoroethyl)-8-oxopurin-9-yl]oxolan-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2S,4R,5R)-4-acetyloxy-5-[2-amino-7-(2,2-difluoroethyl)-8-oxopurin-9-yl]oxolan-2-yl]acetate
PubChem CID175110046
Molecular FormulaC16H19F2N5O6
Molecular Weight415.35 g/mol
Exact Mass415.13
IUPAC Namemethyl 2-[(2S,4R,5R)-4-acetyloxy-5-[2-amino-7-(2,2-difluoroethyl)-8-oxopurin-9-yl]oxolan-2-yl]acetate
SMILESCOC(=O)C[C@@H]1C[C@@H](OC(C)=O)[C@H](n2c(=O)n(CC(F)F)c3cnc(N)nc32)O1
InChIInChI=1S/C16H19F2N5O6/c1-7(24)28-10-3-8(4-12(25)27-2)29-14(10)23-13-9(5-20-15(19)21-13)22(16(23)26)6-11(17)18/h5,8,10-11,14H,3-4,6H2,1-2H3,(H2,19,20,21)/t8-,10+,14+/m0/s1
InChIKeyQHFCVAGFHVHXHW-LLHLLMPMSA-N
XLogP0.22
TPSA140.56 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.35
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze methyl 2-[(2S,4R,5R)-4-acetyloxy-5-[2-amino-7-(2,2-difluoroethyl)-8-oxopurin-9-yl]oxolan-2-yl]acetate 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

methyl 2-[(2S,4R,5R)-4-acetyloxy-5-[2-amino-7-(3-cyanopropyl)-8-oxopurin-9-yl]oxolan-2-yl]acetate
CID 175102138
[(2S,4R,5R)-4-acetyloxy-5-[2-amino-7-[2-(methanesulfonamido)-2-oxoethyl]-8-oxopurin-9-yl]oxolan-2-yl]methyl acetate
CID 153282923
[(2S,4R,5R)-4-acetyloxy-5-[2-amino-7-[(3,4-difluorophenyl)methyl]-8-oxopurin-9-yl]oxolan-2-yl]methyl acetate
CID 153283049
[(2S,4R,5R)-4-acetyloxy-5-[2-amino-7-[(4-chlorophenyl)methyl]-8-oxopurin-9-yl]oxolan-2-yl]methyl acetate
CID 153282954
[(2S,4R,5R)-4-acetyloxy-5-[2-amino-7-[(3-fluorophenyl)methyl]-8-oxopurin-9-yl]oxolan-2-yl]methyl acetate
CID 153283012
ethyl 1-[[9-[(2R,3R,5S)-3-acetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-2-amino-8-oxopurin-7-yl]methyl]cyclopropane-1-carboxylate
CID 150735415
[(2S,4R,5R)-4-acetyloxy-5-[2-amino-7-(2-cyanoethyl)-8-oxopurin-9-yl]oxolan-2-yl] propanoate
CID 175098702
[(2S,4R,5R)-4-acetyloxy-5-[2-amino-8-oxo-7-(pyridin-3-ylmethyl)purin-9-yl]oxolan-2-yl]methyl acetate
CID 153282915
[(2S,4R,5R)-4-acetyloxy-5-[2-amino-8-oxo-7-[(3-oxo-1,2-oxazol-5-yl)methyl]purin-9-yl]oxolan-2-yl]methyl acetate
CID 153282960
[(2S,4R,5R)-4-acetyloxy-5-[2-amino-7-[(4-formylphenyl)methyl]-8-oxopurin-9-yl]oxolan-2-yl] propanoate
CID 175100466
[(2S,4R,5R)-4-acetyloxy-5-[2-amino-8-oxo-7-(2H-tetrazol-5-ylmethyl)purin-9-yl]oxolan-2-yl] propanoate
CID 175096339
methyl 2-[(2R,3R,4S,5R)-4-acetyloxy-5-[2-amino-7-[(1-methylpyrazol-3-yl)methyl]-8-oxopurin-9-yl]-3-fluorooxolan-2-yl]acetate
CID 175100761

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S,4R,5R)-4-acetyloxy-5-[2-amino-7-(2,2-difluoroethyl)-8-oxopurin-9-yl]oxolan-2-yl]acetate?
The IUPAC name of methyl 2-[(2S,4R,5R)-4-acetyloxy-5-[2-amino-7-(2,2-difluoroethyl)-8-oxopurin-9-yl]oxolan-2-yl]acetate (CID 175110046) is methyl 2-[(2S,4R,5R)-4-acetyloxy-5-[2-amino-7-(2,2-difluoroethyl)-8-oxopurin-9-yl]oxolan-2-yl]acetate.
What is the SMILES notation for methyl 2-[(2S,4R,5R)-4-acetyloxy-5-[2-amino-7-(2,2-difluoroethyl)-8-oxopurin-9-yl]oxolan-2-yl]acetate?
The canonical SMILES for methyl 2-[(2S,4R,5R)-4-acetyloxy-5-[2-amino-7-(2,2-difluoroethyl)-8-oxopurin-9-yl]oxolan-2-yl]acetate is COC(=O)C[C@@H]1C[C@@H](OC(C)=O)[C@H](n2c(=O)n(CC(F)F)c3cnc(N)nc32)O1.
What is the InChIKey of methyl 2-[(2S,4R,5R)-4-acetyloxy-5-[2-amino-7-(2,2-difluoroethyl)-8-oxopurin-9-yl]oxolan-2-yl]acetate?
The InChIKey is QHFCVAGFHVHXHW-LLHLLMPMSA-N. The full InChI is InChI=1S/C16H19F2N5O6/c1-7(24)28-10-3-8(4-12(25)27-2)29-14(10)23-13-9(5-20-15(19)21-13)22(16(23)26)6-11(17)18/h5,8,10-11,14H,3-4,6H2,1-2H3,(H2,19,20,21)/t8-,10+,14+/m0/s1.
What are the key properties of methyl 2-[(2S,4R,5R)-4-acetyloxy-5-[2-amino-7-(2,2-difluoroethyl)-8-oxopurin-9-yl]oxolan-2-yl]acetate?
methyl 2-[(2S,4R,5R)-4-acetyloxy-5-[2-amino-7-(2,2-difluoroethyl)-8-oxopurin-9-yl]oxolan-2-yl]acetate has a molecular weight of 415.35 g/mol, XLogP of 0.22, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S,4R,5R)-4-acetyloxy-5-[2-amino-7-(2,2-difluoroethyl)-8-oxopurin-9-yl]oxolan-2-yl]acetate is sourced from PubChem (CID 175110046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).