[(2R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl benzoate

C24H23N5O5 — CID 66842738

IUPAC[(2R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl benzoate
SMILESO=C(OC[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4)ncnc32)C(O)C1O)c1ccccc1
InChIInChI=1S/C24H23N5O5/c30-19-17(12-33-24(32)16-9-5-2-6-10-16)34-23(20(19)31)29-14-28-18-21(26-13-27-22(18)29)25-11-15-7-3-1-4-8-15/h1-10,13-14,17,19-20,23,30-31H,11-12H2,(H,25,26,27)/t17-,19?,20?,23-/m1/s1
InChIKeyQJVIZHHZNASRPP-AGTGTDPFSA-N
MW461.48 g/mol
LogP1.91
Rot. Bonds7

About [(2R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl benzoate

[(2R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl benzoate (PubChem CID 66842738) has the molecular formula C24H23N5O5 and a molecular weight of 461.48 g/mol. Its IUPAC name is [(2R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl benzoate
PubChem CID66842738
Molecular FormulaC24H23N5O5
Molecular Weight461.48 g/mol
Exact Mass461.17
IUPAC Name[(2R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl benzoate
SMILESO=C(OC[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4)ncnc32)C(O)C1O)c1ccccc1
InChIInChI=1S/C24H23N5O5/c30-19-17(12-33-24(32)16-9-5-2-6-10-16)34-23(20(19)31)29-14-28-18-21(26-13-27-22(18)29)25-11-15-7-3-1-4-8-15/h1-10,13-14,17,19-20,23,30-31H,11-12H2,(H,25,26,27)/t17-,19?,20?,23-/m1/s1
InChIKeyQJVIZHHZNASRPP-AGTGTDPFSA-N
XLogP1.91
TPSA131.62 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.48
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

[(2R,3S,4R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxyphosphonamidous acid
CID 54448047
(2R,4R,5R)-2-[6-(benzylamino)purin-9-yl]-5-(dihydroxyphosphinothioyloxymethyl)oxolane-3,4-diol
CID 164787754
2-[(2R,3S,4R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethanesulfonamide
CID 147999168
[(2R,4R)-4-(6-aminopurin-9-yl)-3-hydroxyoxetan-2-yl]methyl benzoate
CID 155937194
disodium;[(2R,3S,4R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroxy(oxido)phosphoryl]methyl]phosphinate
CID 131648246
[(2R,4S,5R)-3,4-dihydroxy-5-[6-[(4-hydroxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl N-(aminomethyl)carbamate
CID 160843986
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl benzoate;N,N-diethylethanamine
CID 67863004
[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-methylbenzoyl)amino]purin-9-yl]oxolan-2-yl]methyl 4-methylbenzoate
CID 23278061
[[[(2R,3S,4R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate;tetrakis(triethylazanium)
CID 57365904
[(2S,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 97043073
[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(pyridin-2-ylmethylamino)purin-9-yl]oxolan-2-yl]methyl sulfamate
CID 170721879
[(2R,3S,4R,5R)-5-[6-[(4-acetamidophenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 71372463

Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl benzoate?
The IUPAC name of [(2R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl benzoate (CID 66842738) is [(2R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl benzoate is O=C(OC[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4)ncnc32)C(O)C1O)c1ccccc1.
What is the InChIKey of [(2R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl benzoate?
The InChIKey is QJVIZHHZNASRPP-AGTGTDPFSA-N. The full InChI is InChI=1S/C24H23N5O5/c30-19-17(12-33-24(32)16-9-5-2-6-10-16)34-23(20(19)31)29-14-28-18-21(26-13-27-22(18)29)25-11-15-7-3-1-4-8-15/h1-10,13-14,17,19-20,23,30-31H,11-12H2,(H,25,26,27)/t17-,19?,20?,23-/m1/s1.
What are the key properties of [(2R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl benzoate?
[(2R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl benzoate has a molecular weight of 461.48 g/mol, XLogP of 1.91, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl benzoate is sourced from PubChem (CID 66842738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).