[(2R)-4-acetyloxy-1,3-dioxolan-2-yl]methyl benzoate;[(2R)-4-(2-amino-6-chloropurin-9-yl)-1,3-dioxolan-2-yl]methyl benzoate;6-chloro-7H-purin-2-amine

C34H32Cl2N10O10 — CID 158719603

IUPAC[(2R)-4-acetyloxy-1,3-dioxolan-2-yl]methyl benzoate;[(2R)-4-(2-amino-6-chloropurin-9-yl)-1,3-dioxolan-2-yl]methyl benzoate;6-chloro-7H-purin-2-amine
SMILESCC(=O)OC1CO[C@@H](COC(=O)c2ccccc2)O1.Nc1nc(Cl)c2[nH]cnc2n1.Nc1nc(Cl)c2ncn(C3CO[C@@H](COC(=O)c4ccccc4)O3)c2n1
InChIInChI=1S/C16H14ClN5O4.C13H14O6.C5H4ClN5/c17-13-12-14(21-16(18)20-13)22(8-19-12)10-6-24-11(26-10)7-25-15(23)9-4-2-1-3-5-9;1-9(14)18-12-8-16-11(19-12)7-17-13(15)10-5-3-2-4-6-10;6-3-2-4(9-1-8-2)11-5(7)10-3/h1-5,8,10-11H,6-7H2,(H2,18,20,21);2-6,11-12H,7-8H2,1H3;1H,(H3,7,8,9,10,11)/t10?,11-;11-,12?;/m11./s1
InChIKeyIJTAKEHROKIFPY-JPOXERRGSA-N
MW811.60 g/mol
LogP3.48
Rot. Bonds8

About [(2R)-4-acetyloxy-1,3-dioxolan-2-yl]methyl benzoate;[(2R)-4-(2-amino-6-chloropurin-9-yl)-1,3-dioxolan-2-yl]methyl benzoate;6-chloro-7H-purin-2-amine

[(2R)-4-acetyloxy-1,3-dioxolan-2-yl]methyl benzoate;[(2R)-4-(2-amino-6-chloropurin-9-yl)-1,3-dioxolan-2-yl]methyl benzoate;6-chloro-7H-purin-2-amine (PubChem CID 158719603) has the molecular formula C34H32Cl2N10O10 and a molecular weight of 811.60 g/mol. Its IUPAC name is [(2R)-4-acetyloxy-1,3-dioxolan-2-yl]methyl benzoate;[(2R)-4-(2-amino-6-chloropurin-9-yl)-1,3-dioxolan-2-yl]methyl benzoate;6-chloro-7H-purin-2-amine.

Molecular Properties

Compound Name[(2R)-4-acetyloxy-1,3-dioxolan-2-yl]methyl benzoate;[(2R)-4-(2-amino-6-chloropurin-9-yl)-1,3-dioxolan-2-yl]methyl benzoate;6-chloro-7H-purin-2-amine
PubChem CID158719603
Molecular FormulaC34H32Cl2N10O10
Molecular Weight811.60 g/mol
Exact Mass810.17
IUPAC Name[(2R)-4-acetyloxy-1,3-dioxolan-2-yl]methyl benzoate;[(2R)-4-(2-amino-6-chloropurin-9-yl)-1,3-dioxolan-2-yl]methyl benzoate;6-chloro-7H-purin-2-amine
SMILESCC(=O)OC1CO[C@@H](COC(=O)c2ccccc2)O1.Nc1nc(Cl)c2[nH]cnc2n1.Nc1nc(Cl)c2ncn(C3CO[C@@H](COC(=O)c4ccccc4)O3)c2n1
InChIInChI=1S/C16H14ClN5O4.C13H14O6.C5H4ClN5/c17-13-12-14(21-16(18)20-13)22(8-19-12)10-6-24-11(26-10)7-25-15(23)9-4-2-1-3-5-9;1-9(14)18-12-8-16-11(19-12)7-17-13(15)10-5-3-2-4-6-10;6-3-2-4(9-1-8-2)11-5(7)10-3/h1-5,8,10-11H,6-7H2,(H2,18,20,21);2-6,11-12H,7-8H2,1H3;1H,(H3,7,8,9,10,11)/t10?,11-;11-,12?;/m11./s1
InChIKeyIJTAKEHROKIFPY-JPOXERRGSA-N
XLogP3.48
TPSA265.92 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.60
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(2R)-4-acetyloxy-1,3-dioxolan-2-yl]methyl benzoate;[(2R)-4-(2-amino-6-chloropurin-9-yl)-1,3-dioxolan-2-yl]methyl benzoate;6-chloro-7H-purin-2-amine with MolForge

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Related Compounds

[(2R,3R,4R,5R)-5-(2-amino-6-chloropurin-9-yl)-2-benzoyloxy-4-fluoro-4-methyloxolan-3-yl] benzoate
CID 89433151
[(2R,3S,4S,5R)-4-acetyloxy-5-(6-chloropurin-9-yl)-3-fluorooxolan-2-yl] benzoate
CID 175075584
[(2R,3R,4S,5R)-4-acetyloxy-5-(6-chloropurin-9-yl)-3-fluorooxolan-2-yl] benzoate
CID 175167482
Benzoic acid 4-acetoxy-3-benzyloxy-2-benzyloxy-methyl-5-(6-chloro-purin-9-yl)-tetrahydro-furan-3-ylmethyl ester
CID 129824908
[(2S,4R)-4-(6-amino-2-fluoropurin-9-yl)-1,3-dioxolan-2-yl]methyl benzoate
CID 10338489
[(2S,4S)-4-(6-amino-2-fluoropurin-9-yl)-1,3-dioxolan-2-yl]methyl benzoate
CID 10383817
[(2S,4S)-4-(6-chloro-2-fluoropurin-9-yl)-1,3-dioxolan-2-yl]methyl benzoate
CID 10452278
[(2S,4R)-4-(6-chloro-2-fluoropurin-9-yl)-1,3-dioxolan-2-yl]methyl benzoate
CID 10474818
[(2S,4S)-4-(2-amino-6-chloropurin-9-yl)-1,3-dioxolan-2-yl]methyl benzoate
CID 10022365
[(2S,4R)-4-(2-amino-6-chloropurin-9-yl)-1,3-dioxolan-2-yl]methyl benzoate
CID 10068086
[4-(6-Aminopurin-9-yl)-1,3-dioxolan-2-yl]methyl benzoate
CID 10154377
[4-(2-Amino-6-chloropurin-9-yl)-1,3-dioxolan-2-yl]methyl benzoate
CID 10177500

Frequently Asked Questions

What is the IUPAC name of [(2R)-4-acetyloxy-1,3-dioxolan-2-yl]methyl benzoate;[(2R)-4-(2-amino-6-chloropurin-9-yl)-1,3-dioxolan-2-yl]methyl benzoate;6-chloro-7H-purin-2-amine?
The IUPAC name of [(2R)-4-acetyloxy-1,3-dioxolan-2-yl]methyl benzoate;[(2R)-4-(2-amino-6-chloropurin-9-yl)-1,3-dioxolan-2-yl]methyl benzoate;6-chloro-7H-purin-2-amine (CID 158719603) is [(2R)-4-acetyloxy-1,3-dioxolan-2-yl]methyl benzoate;[(2R)-4-(2-amino-6-chloropurin-9-yl)-1,3-dioxolan-2-yl]methyl benzoate;6-chloro-7H-purin-2-amine.
What is the SMILES notation for [(2R)-4-acetyloxy-1,3-dioxolan-2-yl]methyl benzoate;[(2R)-4-(2-amino-6-chloropurin-9-yl)-1,3-dioxolan-2-yl]methyl benzoate;6-chloro-7H-purin-2-amine?
The canonical SMILES for [(2R)-4-acetyloxy-1,3-dioxolan-2-yl]methyl benzoate;[(2R)-4-(2-amino-6-chloropurin-9-yl)-1,3-dioxolan-2-yl]methyl benzoate;6-chloro-7H-purin-2-amine is CC(=O)OC1CO[C@@H](COC(=O)c2ccccc2)O1.Nc1nc(Cl)c2[nH]cnc2n1.Nc1nc(Cl)c2ncn(C3CO[C@@H](COC(=O)c4ccccc4)O3)c2n1.
What is the InChIKey of [(2R)-4-acetyloxy-1,3-dioxolan-2-yl]methyl benzoate;[(2R)-4-(2-amino-6-chloropurin-9-yl)-1,3-dioxolan-2-yl]methyl benzoate;6-chloro-7H-purin-2-amine?
The InChIKey is IJTAKEHROKIFPY-JPOXERRGSA-N. The full InChI is InChI=1S/C16H14ClN5O4.C13H14O6.C5H4ClN5/c17-13-12-14(21-16(18)20-13)22(8-19-12)10-6-24-11(26-10)7-25-15(23)9-4-2-1-3-5-9;1-9(14)18-12-8-16-11(19-12)7-17-13(15)10-5-3-2-4-6-10;6-3-2-4(9-1-8-2)11-5(7)10-3/h1-5,8,10-11H,6-7H2,(H2,18,20,21);2-6,11-12H,7-8H2,1H3;1H,(H3,7,8,9,10,11)/t10?,11-;11-,12?;/m11./s1.
What are the key properties of [(2R)-4-acetyloxy-1,3-dioxolan-2-yl]methyl benzoate;[(2R)-4-(2-amino-6-chloropurin-9-yl)-1,3-dioxolan-2-yl]methyl benzoate;6-chloro-7H-purin-2-amine?
[(2R)-4-acetyloxy-1,3-dioxolan-2-yl]methyl benzoate;[(2R)-4-(2-amino-6-chloropurin-9-yl)-1,3-dioxolan-2-yl]methyl benzoate;6-chloro-7H-purin-2-amine has a molecular weight of 811.60 g/mol, XLogP of 3.48, 8 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-4-acetyloxy-1,3-dioxolan-2-yl]methyl benzoate;[(2R)-4-(2-amino-6-chloropurin-9-yl)-1,3-dioxolan-2-yl]methyl benzoate;6-chloro-7H-purin-2-amine is sourced from PubChem (CID 158719603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).