[(2S,4R,5R)-4-acetyloxy-5-[2-amino-8-oxo-7-(2H-tetrazol-5-ylmethyl)purin-9-yl]oxolan-2-yl] propanoate

C16H19N9O6 — CID 175096339

IUPAC[(2S,4R,5R)-4-acetyloxy-5-[2-amino-8-oxo-7-(2H-tetrazol-5-ylmethyl)purin-9-yl]oxolan-2-yl] propanoate
SMILESCCC(=O)O[C@H]1C[C@@H](OC(C)=O)[C@H](n2c(=O)n(Cc3nn[nH]n3)c3cnc(N)nc32)O1
InChIInChI=1S/C16H19N9O6/c1-3-11(27)30-12-4-9(29-7(2)26)14(31-12)25-13-8(5-18-15(17)19-13)24(16(25)28)6-10-20-22-23-21-10/h5,9,12,14H,3-4,6H2,1-2H3,(H2,17,18,19)(H,20,21,22,23)/t9-,12-,14-/m1/s1
InChIKeyMOMHNFOGOKYVHT-GAJTVXKRSA-N
MW433.39 g/mol
LogP-1.13
Rot. Bonds6

About [(2S,4R,5R)-4-acetyloxy-5-[2-amino-8-oxo-7-(2H-tetrazol-5-ylmethyl)purin-9-yl]oxolan-2-yl] propanoate

[(2S,4R,5R)-4-acetyloxy-5-[2-amino-8-oxo-7-(2H-tetrazol-5-ylmethyl)purin-9-yl]oxolan-2-yl] propanoate (PubChem CID 175096339) has the molecular formula C16H19N9O6 and a molecular weight of 433.39 g/mol. Its IUPAC name is [(2S,4R,5R)-4-acetyloxy-5-[2-amino-8-oxo-7-(2H-tetrazol-5-ylmethyl)purin-9-yl]oxolan-2-yl] propanoate.

Molecular Properties

Compound Name[(2S,4R,5R)-4-acetyloxy-5-[2-amino-8-oxo-7-(2H-tetrazol-5-ylmethyl)purin-9-yl]oxolan-2-yl] propanoate
PubChem CID175096339
Molecular FormulaC16H19N9O6
Molecular Weight433.39 g/mol
Exact Mass433.15
IUPAC Name[(2S,4R,5R)-4-acetyloxy-5-[2-amino-8-oxo-7-(2H-tetrazol-5-ylmethyl)purin-9-yl]oxolan-2-yl] propanoate
SMILESCCC(=O)O[C@H]1C[C@@H](OC(C)=O)[C@H](n2c(=O)n(Cc3nn[nH]n3)c3cnc(N)nc32)O1
InChIInChI=1S/C16H19N9O6/c1-3-11(27)30-12-4-9(29-7(2)26)14(31-12)25-13-8(5-18-15(17)19-13)24(16(25)28)6-10-20-22-23-21-10/h5,9,12,14H,3-4,6H2,1-2H3,(H2,17,18,19)(H,20,21,22,23)/t9-,12-,14-/m1/s1
InChIKeyMOMHNFOGOKYVHT-GAJTVXKRSA-N
XLogP-1.13
TPSA195.02 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.39
LogP ≤ 5-1.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

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Related Compounds

[(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-7-(2-cyanoethyl)-8-oxopurin-9-yl]oxolan-2-yl] propanoate
CID 175098702
[(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-[(4-chlorophenyl)methyl]-8-oxopurin-9-yl]oxolan-2-yl]methyl acetate
CID 153282954
[(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-[(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-(pyridin-3-ylmethyl)purin-9-yl]oxolan-2-yl]methyl acetate
CID 153282915
[(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-[2-(methanesulfonamido)-2-oxoethyl]-8-oxopurin-9-yl]oxolan-2-yl]methyl acetate
CID 153282923
[(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-8-oxo-7-(2H-tetrazol-5-ylmethyl)purin-9-yl]oxolan-2-yl] propanoate?
The IUPAC name of [(2S,4R,5R)-4-acetyloxy-5-[2-amino-8-oxo-7-(2H-tetrazol-5-ylmethyl)purin-9-yl]oxolan-2-yl] propanoate (CID 175096339) is [(2S,4R,5R)-4-acetyloxy-5-[2-amino-8-oxo-7-(2H-tetrazol-5-ylmethyl)purin-9-yl]oxolan-2-yl] propanoate.
What is the SMILES notation for [(2S,4R,5R)-4-acetyloxy-5-[2-amino-8-oxo-7-(2H-tetrazol-5-ylmethyl)purin-9-yl]oxolan-2-yl] propanoate?
The canonical SMILES for [(2S,4R,5R)-4-acetyloxy-5-[2-amino-8-oxo-7-(2H-tetrazol-5-ylmethyl)purin-9-yl]oxolan-2-yl] propanoate is CCC(=O)O[C@H]1C[C@@H](OC(C)=O)[C@H](n2c(=O)n(Cc3nn[nH]n3)c3cnc(N)nc32)O1.
What is the InChIKey of [(2S,4R,5R)-4-acetyloxy-5-[2-amino-8-oxo-7-(2H-tetrazol-5-ylmethyl)purin-9-yl]oxolan-2-yl] propanoate?
The InChIKey is MOMHNFOGOKYVHT-GAJTVXKRSA-N. The full InChI is InChI=1S/C16H19N9O6/c1-3-11(27)30-12-4-9(29-7(2)26)14(31-12)25-13-8(5-18-15(17)19-13)24(16(25)28)6-10-20-22-23-21-10/h5,9,12,14H,3-4,6H2,1-2H3,(H2,17,18,19)(H,20,21,22,23)/t9-,12-,14-/m1/s1.
What are the key properties of [(2S,4R,5R)-4-acetyloxy-5-[2-amino-8-oxo-7-(2H-tetrazol-5-ylmethyl)purin-9-yl]oxolan-2-yl] propanoate?
[(2S,4R,5R)-4-acetyloxy-5-[2-amino-8-oxo-7-(2H-tetrazol-5-ylmethyl)purin-9-yl]oxolan-2-yl] propanoate has a molecular weight of 433.39 g/mol, XLogP of -1.13, 6 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R,5R)-4-acetyloxy-5-[2-amino-8-oxo-7-(2H-tetrazol-5-ylmethyl)purin-9-yl]oxolan-2-yl] propanoate is sourced from PubChem (CID 175096339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).