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

C22H23N5O7 — CID 175100466

IUPAC[(2S,4R,5R)-4-acetyloxy-5-[2-amino-7-[(4-formylphenyl)methyl]-8-oxopurin-9-yl]oxolan-2-yl] propanoate
SMILESCCC(=O)O[C@H]1C[C@@H](OC(C)=O)[C@H](n2c(=O)n(Cc3ccc(C=O)cc3)c3cnc(N)nc32)O1
InChIInChI=1S/C22H23N5O7/c1-3-17(30)33-18-8-16(32-12(2)29)20(34-18)27-19-15(9-24-21(23)25-19)26(22(27)31)10-13-4-6-14(11-28)7-5-13/h4-7,9,11,16,18,20H,3,8,10H2,1-2H3,(H2,23,24,25)/t16-,18-,20-/m1/s1
InChIKeyDTARLKVKJUMWNV-YVWKXTFCSA-N
MW469.45 g/mol
LogP1.17
Rot. Bonds7

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

[(2S,4R,5R)-4-acetyloxy-5-[2-amino-7-[(4-formylphenyl)methyl]-8-oxopurin-9-yl]oxolan-2-yl] propanoate (PubChem CID 175100466) has the molecular formula C22H23N5O7 and a molecular weight of 469.45 g/mol. Its IUPAC name is [(2S,4R,5R)-4-acetyloxy-5-[2-amino-7-[(4-formylphenyl)methyl]-8-oxopurin-9-yl]oxolan-2-yl] propanoate.

Molecular Properties

Compound Name[(2S,4R,5R)-4-acetyloxy-5-[2-amino-7-[(4-formylphenyl)methyl]-8-oxopurin-9-yl]oxolan-2-yl] propanoate
PubChem CID175100466
Molecular FormulaC22H23N5O7
Molecular Weight469.45 g/mol
Exact Mass469.16
IUPAC Name[(2S,4R,5R)-4-acetyloxy-5-[2-amino-7-[(4-formylphenyl)methyl]-8-oxopurin-9-yl]oxolan-2-yl] propanoate
SMILESCCC(=O)O[C@H]1C[C@@H](OC(C)=O)[C@H](n2c(=O)n(Cc3ccc(C=O)cc3)c3cnc(N)nc32)O1
InChIInChI=1S/C22H23N5O7/c1-3-17(30)33-18-8-16(32-12(2)29)20(34-18)27-19-15(9-24-21(23)25-19)26(22(27)31)10-13-4-6-14(11-28)7-5-13/h4-7,9,11,16,18,20H,3,8,10H2,1-2H3,(H2,23,24,25)/t16-,18-,20-/m1/s1
InChIKeyDTARLKVKJUMWNV-YVWKXTFCSA-N
XLogP1.17
TPSA157.63 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.45
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

[(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-[(3-cyanophenyl)methyl]-8-oxopurin-9-yl]oxolan-2-yl] propanoate
CID 175100178
[(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-[(4-chlorophenyl)methyl]-8-oxopurin-9-yl]oxolan-2-yl]methyl acetate
CID 153282954
4-[[2-amino-9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-oxopurin-7-yl]methyl]benzaldehyde
CID 151127911
[(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
[(2S,4R,5R)-4-acetyloxy-5-[2-amino-7-[(3-fluorophenyl)methyl]-8-oxopurin-9-yl]oxolan-2-yl]methyl acetate
CID 153283012
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
[(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
[(2R,3R,4S,5R)-4-acetyloxy-5-[2-amino-7-(methylsulfanylmethyl)-8-oxopurin-9-yl]-3-fluorooxolan-2-yl] propanoate
CID 175100528

Frequently Asked Questions

What is the IUPAC name of [(2S,4R,5R)-4-acetyloxy-5-[2-amino-7-[(4-formylphenyl)methyl]-8-oxopurin-9-yl]oxolan-2-yl] propanoate?
The IUPAC name of [(2S,4R,5R)-4-acetyloxy-5-[2-amino-7-[(4-formylphenyl)methyl]-8-oxopurin-9-yl]oxolan-2-yl] propanoate (CID 175100466) is [(2S,4R,5R)-4-acetyloxy-5-[2-amino-7-[(4-formylphenyl)methyl]-8-oxopurin-9-yl]oxolan-2-yl] propanoate.
What is the SMILES notation for [(2S,4R,5R)-4-acetyloxy-5-[2-amino-7-[(4-formylphenyl)methyl]-8-oxopurin-9-yl]oxolan-2-yl] propanoate?
The canonical SMILES for [(2S,4R,5R)-4-acetyloxy-5-[2-amino-7-[(4-formylphenyl)methyl]-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(Cc3ccc(C=O)cc3)c3cnc(N)nc32)O1.
What is the InChIKey of [(2S,4R,5R)-4-acetyloxy-5-[2-amino-7-[(4-formylphenyl)methyl]-8-oxopurin-9-yl]oxolan-2-yl] propanoate?
The InChIKey is DTARLKVKJUMWNV-YVWKXTFCSA-N. The full InChI is InChI=1S/C22H23N5O7/c1-3-17(30)33-18-8-16(32-12(2)29)20(34-18)27-19-15(9-24-21(23)25-19)26(22(27)31)10-13-4-6-14(11-28)7-5-13/h4-7,9,11,16,18,20H,3,8,10H2,1-2H3,(H2,23,24,25)/t16-,18-,20-/m1/s1.
What are the key properties of [(2S,4R,5R)-4-acetyloxy-5-[2-amino-7-[(4-formylphenyl)methyl]-8-oxopurin-9-yl]oxolan-2-yl] propanoate?
[(2S,4R,5R)-4-acetyloxy-5-[2-amino-7-[(4-formylphenyl)methyl]-8-oxopurin-9-yl]oxolan-2-yl] propanoate has a molecular weight of 469.45 g/mol, XLogP of 1.17, 7 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-[(4-formylphenyl)methyl]-8-oxopurin-9-yl]oxolan-2-yl] propanoate is sourced from PubChem (CID 175100466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).