methyl 2-[(2S,4R,5R)-4-acetyloxy-5-[2-amino-7-(3-cyanopropyl)-8-oxopurin-9-yl]oxolan-2-yl]acetate

C18H22N6O6 — CID 175102138

IUPACmethyl 2-[(2S,4R,5R)-4-acetyloxy-5-[2-amino-7-(3-cyanopropyl)-8-oxopurin-9-yl]oxolan-2-yl]acetate
SMILESCOC(=O)C[C@@H]1C[C@@H](OC(C)=O)[C@H](n2c(=O)n(CCCC#N)c3cnc(N)nc32)O1
InChIInChI=1S/C18H22N6O6/c1-10(25)29-13-7-11(8-14(26)28-2)30-16(13)24-15-12(9-21-17(20)22-15)23(18(24)27)6-4-3-5-19/h9,11,13,16H,3-4,6-8H2,1-2H3,(H2,20,21,22)/t11-,13+,16+/m0/s1
InChIKeyFLVFGKJQSXYKLH-NORZTCDRSA-N
MW418.41 g/mol
LogP0.26
Rot. Bonds7

About methyl 2-[(2S,4R,5R)-4-acetyloxy-5-[2-amino-7-(3-cyanopropyl)-8-oxopurin-9-yl]oxolan-2-yl]acetate

methyl 2-[(2S,4R,5R)-4-acetyloxy-5-[2-amino-7-(3-cyanopropyl)-8-oxopurin-9-yl]oxolan-2-yl]acetate (PubChem CID 175102138) has the molecular formula C18H22N6O6 and a molecular weight of 418.41 g/mol. Its IUPAC name is methyl 2-[(2S,4R,5R)-4-acetyloxy-5-[2-amino-7-(3-cyanopropyl)-8-oxopurin-9-yl]oxolan-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2S,4R,5R)-4-acetyloxy-5-[2-amino-7-(3-cyanopropyl)-8-oxopurin-9-yl]oxolan-2-yl]acetate
PubChem CID175102138
Molecular FormulaC18H22N6O6
Molecular Weight418.41 g/mol
Exact Mass418.16
IUPAC Namemethyl 2-[(2S,4R,5R)-4-acetyloxy-5-[2-amino-7-(3-cyanopropyl)-8-oxopurin-9-yl]oxolan-2-yl]acetate
SMILESCOC(=O)C[C@@H]1C[C@@H](OC(C)=O)[C@H](n2c(=O)n(CCCC#N)c3cnc(N)nc32)O1
InChIInChI=1S/C18H22N6O6/c1-10(25)29-13-7-11(8-14(26)28-2)30-16(13)24-15-12(9-21-17(20)22-15)23(18(24)27)6-4-3-5-19/h9,11,13,16H,3-4,6-8H2,1-2H3,(H2,20,21,22)/t11-,13+,16+/m0/s1
InChIKeyFLVFGKJQSXYKLH-NORZTCDRSA-N
XLogP0.26
TPSA164.35 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.41
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze methyl 2-[(2S,4R,5R)-4-acetyloxy-5-[2-amino-7-(3-cyanopropyl)-8-oxopurin-9-yl]oxolan-2-yl]acetate with MolForge

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Related Compounds

methyl 2-[(2S,4R,5R)-4-acetyloxy-5-[2-amino-7-(2,2-difluoroethyl)-8-oxopurin-9-yl]oxolan-2-yl]acetate
CID 175110046
[(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-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-[(4-chlorophenyl)methyl]-8-oxopurin-9-yl]oxolan-2-yl]methyl acetate
CID 153282954
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-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
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
[(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-[(3-fluorophenyl)methyl]-8-oxopurin-9-yl]oxolan-2-yl]methyl acetate
CID 153283012
[(2S,4R,5R)-4-acetyloxy-5-[2-amino-7-[(3-cyanophenyl)methyl]-8-oxopurin-9-yl]oxolan-2-yl] propanoate
CID 175100178
[2-(2-amino-8-oxo-7-prop-2-ynylpurin-9-yl)oxolan-3-yl] acetate
CID 175808764

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S,4R,5R)-4-acetyloxy-5-[2-amino-7-(3-cyanopropyl)-8-oxopurin-9-yl]oxolan-2-yl]acetate?
The IUPAC name of methyl 2-[(2S,4R,5R)-4-acetyloxy-5-[2-amino-7-(3-cyanopropyl)-8-oxopurin-9-yl]oxolan-2-yl]acetate (CID 175102138) is methyl 2-[(2S,4R,5R)-4-acetyloxy-5-[2-amino-7-(3-cyanopropyl)-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-(3-cyanopropyl)-8-oxopurin-9-yl]oxolan-2-yl]acetate?
The canonical SMILES for methyl 2-[(2S,4R,5R)-4-acetyloxy-5-[2-amino-7-(3-cyanopropyl)-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(CCCC#N)c3cnc(N)nc32)O1.
What is the InChIKey of methyl 2-[(2S,4R,5R)-4-acetyloxy-5-[2-amino-7-(3-cyanopropyl)-8-oxopurin-9-yl]oxolan-2-yl]acetate?
The InChIKey is FLVFGKJQSXYKLH-NORZTCDRSA-N. The full InChI is InChI=1S/C18H22N6O6/c1-10(25)29-13-7-11(8-14(26)28-2)30-16(13)24-15-12(9-21-17(20)22-15)23(18(24)27)6-4-3-5-19/h9,11,13,16H,3-4,6-8H2,1-2H3,(H2,20,21,22)/t11-,13+,16+/m0/s1.
What are the key properties of methyl 2-[(2S,4R,5R)-4-acetyloxy-5-[2-amino-7-(3-cyanopropyl)-8-oxopurin-9-yl]oxolan-2-yl]acetate?
methyl 2-[(2S,4R,5R)-4-acetyloxy-5-[2-amino-7-(3-cyanopropyl)-8-oxopurin-9-yl]oxolan-2-yl]acetate has a molecular weight of 418.41 g/mol, XLogP of 0.26, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S,4R,5R)-4-acetyloxy-5-[2-amino-7-(3-cyanopropyl)-8-oxopurin-9-yl]oxolan-2-yl]acetate is sourced from PubChem (CID 175102138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).