2-(2-amino-6-chloropurin-9-yl)-4,5-diethyl-4-methyloxolan-3-ol;[2-(2-amino-6-chloropurin-9-yl)-4,5-diethyl-4-methyloxolan-3-yl] benzoate

C35H44Cl2N10O5 — CID 123883714

IUPAC2-(2-amino-6-chloropurin-9-yl)-4,5-diethyl-4-methyloxolan-3-ol;[2-(2-amino-6-chloropurin-9-yl)-4,5-diethyl-4-methyloxolan-3-yl] benzoate
SMILESCCC1OC(n2cnc3c(Cl)nc(N)nc32)C(O)C1(C)CC.CCC1OC(n2cnc3c(Cl)nc(N)nc32)C(OC(=O)c2ccccc2)C1(C)CC
InChIInChI=1S/C21H24ClN5O3.C14H20ClN5O2/c1-4-13-21(3,5-2)15(30-19(28)12-9-7-6-8-10-12)18(29-13)27-11-24-14-16(22)25-20(23)26-17(14)27;1-4-7-14(3,5-2)9(21)12(22-7)20-6-17-8-10(15)18-13(16)19-11(8)20/h6-11,13,15,18H,4-5H2,1-3H3,(H2,23,25,26);6-7,9,12,21H,4-5H2,1-3H3,(H2,16,18,19)
InChIKeyPGPMRFCBCLRHBA-UHFFFAOYSA-N
MW755.71 g/mol
LogP6.16
Rot. Bonds8

About 2-(2-amino-6-chloropurin-9-yl)-4,5-diethyl-4-methyloxolan-3-ol;[2-(2-amino-6-chloropurin-9-yl)-4,5-diethyl-4-methyloxolan-3-yl] benzoate

2-(2-amino-6-chloropurin-9-yl)-4,5-diethyl-4-methyloxolan-3-ol;[2-(2-amino-6-chloropurin-9-yl)-4,5-diethyl-4-methyloxolan-3-yl] benzoate (PubChem CID 123883714) has the molecular formula C35H44Cl2N10O5 and a molecular weight of 755.71 g/mol. Its IUPAC name is 2-(2-amino-6-chloropurin-9-yl)-4,5-diethyl-4-methyloxolan-3-ol;[2-(2-amino-6-chloropurin-9-yl)-4,5-diethyl-4-methyloxolan-3-yl] benzoate.

Molecular Properties

Compound Name2-(2-amino-6-chloropurin-9-yl)-4,5-diethyl-4-methyloxolan-3-ol;[2-(2-amino-6-chloropurin-9-yl)-4,5-diethyl-4-methyloxolan-3-yl] benzoate
PubChem CID123883714
Molecular FormulaC35H44Cl2N10O5
Molecular Weight755.71 g/mol
Exact Mass754.29
IUPAC Name2-(2-amino-6-chloropurin-9-yl)-4,5-diethyl-4-methyloxolan-3-ol;[2-(2-amino-6-chloropurin-9-yl)-4,5-diethyl-4-methyloxolan-3-yl] benzoate
SMILESCCC1OC(n2cnc3c(Cl)nc(N)nc32)C(O)C1(C)CC.CCC1OC(n2cnc3c(Cl)nc(N)nc32)C(OC(=O)c2ccccc2)C1(C)CC
InChIInChI=1S/C21H24ClN5O3.C14H20ClN5O2/c1-4-13-21(3,5-2)15(30-19(28)12-9-7-6-8-10-12)18(29-13)27-11-24-14-16(22)25-20(23)26-17(14)27;1-4-7-14(3,5-2)9(21)12(22-7)20-6-17-8-10(15)18-13(16)19-11(8)20/h6-11,13,15,18H,4-5H2,1-3H3,(H2,23,25,26);6-7,9,12,21H,4-5H2,1-3H3,(H2,16,18,19)
InChIKeyPGPMRFCBCLRHBA-UHFFFAOYSA-N
XLogP6.16
TPSA204.23 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500755.71
LogP ≤ 56.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Analyze 2-(2-amino-6-chloropurin-9-yl)-4,5-diethyl-4-methyloxolan-3-ol;[2-(2-amino-6-chloropurin-9-yl)-4,5-diethyl-4-methyloxolan-3-yl] benzoate with MolForge

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Related Compounds

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[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-tetrahydrofuran-2-yl]methyl benzoate
CID 13964211
[(2R,3S,5R)-5-(6-chloropurin-9-yl)-3-hydroxy-tetrahydrofuran-2-yl]methyl benzoate
CID 23661673
[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[6-chloro-2-(hydroxyamino)purin-9-yl]-4-methyloxolan-2-yl]methyl benzoate
CID 57398067
[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-4-benzoyloxy-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 90668603
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 3-chlorobenzoate
CID 122192178
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 3-fluorobenzoate
CID 122192179
[(2R,3S,4R,5R)-5-(6-chloropurin-9-yl)-4-hydroxy-2-(trityloxymethyl)oxolan-3-yl] benzoate
CID 401669
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl benzoate
CID 15108873
[(2R,3S,4R,5S)-3-acetyloxy-5-(6-chloropurin-9-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]methyl benzoate
CID 49864782
[(2R,3S,4R,5R)-3-acetyloxy-5-(6-chloropurin-9-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]methyl benzoate
CID 49864783
[(2R,3R,4R,5R)-3-acetyloxy-5-(6-chloropurin-9-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]methyl benzoate
CID 49864927

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-6-chloropurin-9-yl)-4,5-diethyl-4-methyloxolan-3-ol;[2-(2-amino-6-chloropurin-9-yl)-4,5-diethyl-4-methyloxolan-3-yl] benzoate?
The IUPAC name of 2-(2-amino-6-chloropurin-9-yl)-4,5-diethyl-4-methyloxolan-3-ol;[2-(2-amino-6-chloropurin-9-yl)-4,5-diethyl-4-methyloxolan-3-yl] benzoate (CID 123883714) is 2-(2-amino-6-chloropurin-9-yl)-4,5-diethyl-4-methyloxolan-3-ol;[2-(2-amino-6-chloropurin-9-yl)-4,5-diethyl-4-methyloxolan-3-yl] benzoate.
What is the SMILES notation for 2-(2-amino-6-chloropurin-9-yl)-4,5-diethyl-4-methyloxolan-3-ol;[2-(2-amino-6-chloropurin-9-yl)-4,5-diethyl-4-methyloxolan-3-yl] benzoate?
The canonical SMILES for 2-(2-amino-6-chloropurin-9-yl)-4,5-diethyl-4-methyloxolan-3-ol;[2-(2-amino-6-chloropurin-9-yl)-4,5-diethyl-4-methyloxolan-3-yl] benzoate is CCC1OC(n2cnc3c(Cl)nc(N)nc32)C(O)C1(C)CC.CCC1OC(n2cnc3c(Cl)nc(N)nc32)C(OC(=O)c2ccccc2)C1(C)CC.
What is the InChIKey of 2-(2-amino-6-chloropurin-9-yl)-4,5-diethyl-4-methyloxolan-3-ol;[2-(2-amino-6-chloropurin-9-yl)-4,5-diethyl-4-methyloxolan-3-yl] benzoate?
The InChIKey is PGPMRFCBCLRHBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN5O3.C14H20ClN5O2/c1-4-13-21(3,5-2)15(30-19(28)12-9-7-6-8-10-12)18(29-13)27-11-24-14-16(22)25-20(23)26-17(14)27;1-4-7-14(3,5-2)9(21)12(22-7)20-6-17-8-10(15)18-13(16)19-11(8)20/h6-11,13,15,18H,4-5H2,1-3H3,(H2,23,25,26);6-7,9,12,21H,4-5H2,1-3H3,(H2,16,18,19).
What are the key properties of 2-(2-amino-6-chloropurin-9-yl)-4,5-diethyl-4-methyloxolan-3-ol;[2-(2-amino-6-chloropurin-9-yl)-4,5-diethyl-4-methyloxolan-3-yl] benzoate?
2-(2-amino-6-chloropurin-9-yl)-4,5-diethyl-4-methyloxolan-3-ol;[2-(2-amino-6-chloropurin-9-yl)-4,5-diethyl-4-methyloxolan-3-yl] benzoate has a molecular weight of 755.71 g/mol, XLogP of 6.16, 8 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-6-chloropurin-9-yl)-4,5-diethyl-4-methyloxolan-3-ol;[2-(2-amino-6-chloropurin-9-yl)-4,5-diethyl-4-methyloxolan-3-yl] benzoate is sourced from PubChem (CID 123883714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).