[(2S,4R,5R)-4-acetyloxy-5-[2-amino-7-(2-cyanoethyl)-8-oxopurin-9-yl]oxolan-2-yl] propanoate

C17H20N6O6 — CID 175098702

IUPAC[(2S,4R,5R)-4-acetyloxy-5-[2-amino-7-(2-cyanoethyl)-8-oxopurin-9-yl]oxolan-2-yl] propanoate
SMILESCCC(=O)O[C@H]1C[C@@H](OC(C)=O)[C@H](n2c(=O)n(CCC#N)c3cnc(N)nc32)O1
InChIInChI=1S/C17H20N6O6/c1-3-12(25)28-13-7-11(27-9(2)24)15(29-13)23-14-10(8-20-16(19)21-14)22(17(23)26)6-4-5-18/h8,11,13,15H,3-4,6-7H2,1-2H3,(H2,19,20,21)/t11-,13-,15-/m1/s1
InChIKeyLTSFKVYXFAJTRM-UXIGCNINSA-N
MW404.38 g/mol
LogP0.22
Rot. Bonds6

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

[(2S,4R,5R)-4-acetyloxy-5-[2-amino-7-(2-cyanoethyl)-8-oxopurin-9-yl]oxolan-2-yl] propanoate (PubChem CID 175098702) has the molecular formula C17H20N6O6 and a molecular weight of 404.38 g/mol. Its IUPAC name is [(2S,4R,5R)-4-acetyloxy-5-[2-amino-7-(2-cyanoethyl)-8-oxopurin-9-yl]oxolan-2-yl] propanoate.

Molecular Properties

Compound Name[(2S,4R,5R)-4-acetyloxy-5-[2-amino-7-(2-cyanoethyl)-8-oxopurin-9-yl]oxolan-2-yl] propanoate
PubChem CID175098702
Molecular FormulaC17H20N6O6
Molecular Weight404.38 g/mol
Exact Mass404.14
IUPAC Name[(2S,4R,5R)-4-acetyloxy-5-[2-amino-7-(2-cyanoethyl)-8-oxopurin-9-yl]oxolan-2-yl] propanoate
SMILESCCC(=O)O[C@H]1C[C@@H](OC(C)=O)[C@H](n2c(=O)n(CCC#N)c3cnc(N)nc32)O1
InChIInChI=1S/C17H20N6O6/c1-3-12(25)28-13-7-11(27-9(2)24)15(29-13)23-14-10(8-20-16(19)21-14)22(17(23)26)6-4-5-18/h8,11,13,15H,3-4,6-7H2,1-2H3,(H2,19,20,21)/t11-,13-,15-/m1/s1
InChIKeyLTSFKVYXFAJTRM-UXIGCNINSA-N
XLogP0.22
TPSA164.35 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.38
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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Related Compounds

[(2S,4R,5R)-4-acetyloxy-5-[2-amino-7-[(3-cyanophenyl)methyl]-8-oxopurin-9-yl]oxolan-2-yl] propanoate
CID 175100178
[(2S,4R,5R)-4-acetyloxy-5-[2-amino-8-oxo-7-(2H-tetrazol-5-ylmethyl)purin-9-yl]oxolan-2-yl] propanoate
CID 175096339
[(2S,4R,5R)-4-acetyloxy-5-[2-amino-7-[(4-formylphenyl)methyl]-8-oxopurin-9-yl]oxolan-2-yl] propanoate
CID 175100466
methyl 2-[(2S,4R,5R)-4-acetyloxy-5-[2-amino-7-(3-cyanopropyl)-8-oxopurin-9-yl]oxolan-2-yl]acetate
CID 175102138
methyl 2-[(2S,4R,5R)-4-acetyloxy-5-[2-amino-7-(2,2-difluoroethyl)-8-oxopurin-9-yl]oxolan-2-yl]acetate
CID 175110046
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
[(2R,3R,4S,5R)-4-acetyloxy-5-[2-amino-7-(methylsulfanylmethyl)-8-oxopurin-9-yl]-3-fluorooxolan-2-yl] propanoate
CID 175100528
[(2S,4R,5R)-4-acetyloxy-5-[2-amino-7-[(4-chlorophenyl)methyl]-8-oxopurin-9-yl]oxolan-2-yl]methyl acetate
CID 153282954
[2-(2-amino-8-oxo-7-prop-2-ynylpurin-9-yl)oxolan-3-yl] acetate
CID 175808764
[(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-8-oxo-7-(pyridin-3-ylmethyl)purin-9-yl]oxolan-2-yl]methyl acetate
CID 153282915

Frequently Asked Questions

What is the IUPAC name of [(2S,4R,5R)-4-acetyloxy-5-[2-amino-7-(2-cyanoethyl)-8-oxopurin-9-yl]oxolan-2-yl] propanoate?
The IUPAC name of [(2S,4R,5R)-4-acetyloxy-5-[2-amino-7-(2-cyanoethyl)-8-oxopurin-9-yl]oxolan-2-yl] propanoate (CID 175098702) is [(2S,4R,5R)-4-acetyloxy-5-[2-amino-7-(2-cyanoethyl)-8-oxopurin-9-yl]oxolan-2-yl] propanoate.
What is the SMILES notation for [(2S,4R,5R)-4-acetyloxy-5-[2-amino-7-(2-cyanoethyl)-8-oxopurin-9-yl]oxolan-2-yl] propanoate?
The canonical SMILES for [(2S,4R,5R)-4-acetyloxy-5-[2-amino-7-(2-cyanoethyl)-8-oxopurin-9-yl]oxolan-2-yl] propanoate is CCC(=O)O[C@H]1C[C@@H](OC(C)=O)[C@H](n2c(=O)n(CCC#N)c3cnc(N)nc32)O1.
What is the InChIKey of [(2S,4R,5R)-4-acetyloxy-5-[2-amino-7-(2-cyanoethyl)-8-oxopurin-9-yl]oxolan-2-yl] propanoate?
The InChIKey is LTSFKVYXFAJTRM-UXIGCNINSA-N. The full InChI is InChI=1S/C17H20N6O6/c1-3-12(25)28-13-7-11(27-9(2)24)15(29-13)23-14-10(8-20-16(19)21-14)22(17(23)26)6-4-5-18/h8,11,13,15H,3-4,6-7H2,1-2H3,(H2,19,20,21)/t11-,13-,15-/m1/s1.
What are the key properties of [(2S,4R,5R)-4-acetyloxy-5-[2-amino-7-(2-cyanoethyl)-8-oxopurin-9-yl]oxolan-2-yl] propanoate?
[(2S,4R,5R)-4-acetyloxy-5-[2-amino-7-(2-cyanoethyl)-8-oxopurin-9-yl]oxolan-2-yl] propanoate has a molecular weight of 404.38 g/mol, XLogP of 0.22, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R,5R)-4-acetyloxy-5-[2-amino-7-(2-cyanoethyl)-8-oxopurin-9-yl]oxolan-2-yl] propanoate is sourced from PubChem (CID 175098702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).