[(2R,5R)-5-(2-amino-6-chloropurin-9-yl)-4-methyloxolan-2-yl]methyl benzoate

C18H18ClN5O3 — CID 173469042

IUPAC[(2R,5R)-5-(2-amino-6-chloropurin-9-yl)-4-methyloxolan-2-yl]methyl benzoate
SMILESCC1C[C@H](COC(=O)c2ccccc2)O[C@H]1n1cnc2c(Cl)nc(N)nc21
InChIInChI=1S/C18H18ClN5O3/c1-10-7-12(8-26-17(25)11-5-3-2-4-6-11)27-16(10)24-9-21-13-14(19)22-18(20)23-15(13)24/h2-6,9-10,12,16H,7-8H2,1H3,(H2,20,22,23)/t10?,12-,16-/m1/s1
InChIKeyHKNPAAHITCSOGH-WPJLSRQMSA-N
MW387.83 g/mol
LogP2.84
Rot. Bonds4

About [(2R,5R)-5-(2-amino-6-chloropurin-9-yl)-4-methyloxolan-2-yl]methyl benzoate

[(2R,5R)-5-(2-amino-6-chloropurin-9-yl)-4-methyloxolan-2-yl]methyl benzoate (PubChem CID 173469042) has the molecular formula C18H18ClN5O3 and a molecular weight of 387.83 g/mol. Its IUPAC name is [(2R,5R)-5-(2-amino-6-chloropurin-9-yl)-4-methyloxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,5R)-5-(2-amino-6-chloropurin-9-yl)-4-methyloxolan-2-yl]methyl benzoate
PubChem CID173469042
Molecular FormulaC18H18ClN5O3
Molecular Weight387.83 g/mol
Exact Mass387.11
IUPAC Name[(2R,5R)-5-(2-amino-6-chloropurin-9-yl)-4-methyloxolan-2-yl]methyl benzoate
SMILESCC1C[C@H](COC(=O)c2ccccc2)O[C@H]1n1cnc2c(Cl)nc(N)nc21
InChIInChI=1S/C18H18ClN5O3/c1-10-7-12(8-26-17(25)11-5-3-2-4-6-11)27-16(10)24-9-21-13-14(19)22-18(20)23-15(13)24/h2-6,9-10,12,16H,7-8H2,1H3,(H2,20,22,23)/t10?,12-,16-/m1/s1
InChIKeyHKNPAAHITCSOGH-WPJLSRQMSA-N
XLogP2.84
TPSA105.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.83
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[(2S,3R,4R,5R)-4-acetyloxy-5-(2-amino-6-chloropurin-9-yl)-2-(benzoyloxymethyl)oxolan-3-yl]methyl benzoate
CID 118465846
[(2R,3R,4S,5R)-5-(2-amino-6-chloropurin-9-yl)-3-benzoyloxy-4-fluorooxolan-2-yl]methyl benzoate
CID 14016765
[(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
[5-(2-amino-6-chloropurin-9-yl)oxolan-3-yl]methyl benzoate
CID 11222561
propan-2-yl 2-[[[(2S,4S,5R)-5-(2-amino-6-chloropurin-9-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 144606398
[3,4-dibenzoyloxy-5-(2,6-dichloropurin-9-yl)oxolan-2-yl]methyl benzoate
CID 73063998
[(2R,3S,4S,5R)-3,4-dibenzoyloxy-5-(2,6-dichloropurin-9-yl)oxolan-2-yl]methyl benzoate
CID 142723620
[(3R,4R)-5-(2-amino-6-chloropurin-9-yl)-3-benzoyloxy-4-fluoro-4-methyloxolan-2-yl]methyl benzoate
CID 89394800
[5-[2-amino-6-(methylamino)purin-9-yl]-4-methyloxolan-2-yl]methyl propanoate
CID 167258822
[(2R,4R)-5-(2-amino-6-chloropurin-9-yl)-3,4-dibenzoyloxy-4-methyloxolan-2-yl]methyl benzoate
CID 91338447
[(2R,3S,4R,5R)-5-(2-amino-6-chloropurin-9-yl)-3-benzoyloxy-4-(benzoyloxymethyl)-4-methyloxolan-2-yl]methyl benzoate
CID 134349072

Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-5-(2-amino-6-chloropurin-9-yl)-4-methyloxolan-2-yl]methyl benzoate?
The IUPAC name of [(2R,5R)-5-(2-amino-6-chloropurin-9-yl)-4-methyloxolan-2-yl]methyl benzoate (CID 173469042) is [(2R,5R)-5-(2-amino-6-chloropurin-9-yl)-4-methyloxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,5R)-5-(2-amino-6-chloropurin-9-yl)-4-methyloxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,5R)-5-(2-amino-6-chloropurin-9-yl)-4-methyloxolan-2-yl]methyl benzoate is CC1C[C@H](COC(=O)c2ccccc2)O[C@H]1n1cnc2c(Cl)nc(N)nc21.
What is the InChIKey of [(2R,5R)-5-(2-amino-6-chloropurin-9-yl)-4-methyloxolan-2-yl]methyl benzoate?
The InChIKey is HKNPAAHITCSOGH-WPJLSRQMSA-N. The full InChI is InChI=1S/C18H18ClN5O3/c1-10-7-12(8-26-17(25)11-5-3-2-4-6-11)27-16(10)24-9-21-13-14(19)22-18(20)23-15(13)24/h2-6,9-10,12,16H,7-8H2,1H3,(H2,20,22,23)/t10?,12-,16-/m1/s1.
What are the key properties of [(2R,5R)-5-(2-amino-6-chloropurin-9-yl)-4-methyloxolan-2-yl]methyl benzoate?
[(2R,5R)-5-(2-amino-6-chloropurin-9-yl)-4-methyloxolan-2-yl]methyl benzoate has a molecular weight of 387.83 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5R)-5-(2-amino-6-chloropurin-9-yl)-4-methyloxolan-2-yl]methyl benzoate is sourced from PubChem (CID 173469042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).