[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 3-chlorobenzoate

C17H16ClN5O5 — CID 122192178

IUPAC[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 3-chlorobenzoate
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](COC(=O)c2cccc(Cl)c2)[C@@H](O)[C@H]1O
InChIInChI=1S/C17H16ClN5O5/c18-9-3-1-2-8(4-9)17(26)27-5-10-12(24)13(25)16(28-10)23-7-22-11-14(19)20-6-21-15(11)23/h1-4,6-7,10,12-13,16,24-25H,5H2,(H2,19,20,21)/t10-,12-,13-,16-/m1/s1
InChIKeyMQXDCGQSMZFPIB-XNIJJKJLSA-N
MW405.80 g/mol
LogP0.54
Rot. Bonds4

About [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 3-chlorobenzoate

[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 3-chlorobenzoate (PubChem CID 122192178) has the molecular formula C17H16ClN5O5 and a molecular weight of 405.80 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 3-chlorobenzoate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 3-chlorobenzoate
PubChem CID122192178
Molecular FormulaC17H16ClN5O5
Molecular Weight405.80 g/mol
Exact Mass405.08
IUPAC Name[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 3-chlorobenzoate
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](COC(=O)c2cccc(Cl)c2)[C@@H](O)[C@H]1O
InChIInChI=1S/C17H16ClN5O5/c18-9-3-1-2-8(4-9)17(26)27-5-10-12(24)13(25)16(28-10)23-7-22-11-14(19)20-6-21-15(11)23/h1-4,6-7,10,12-13,16,24-25H,5H2,(H2,19,20,21)/t10-,12-,13-,16-/m1/s1
InChIKeyMQXDCGQSMZFPIB-XNIJJKJLSA-N
XLogP0.54
TPSA145.61 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.80
LogP ≤ 50.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 3-chlorobenzoate?
The IUPAC name of [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 3-chlorobenzoate (CID 122192178) is [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 3-chlorobenzoate.
What is the SMILES notation for [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 3-chlorobenzoate?
The canonical SMILES for [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 3-chlorobenzoate is Nc1ncnc2c1ncn2[C@@H]1O[C@H](COC(=O)c2cccc(Cl)c2)[C@@H](O)[C@H]1O.
What is the InChIKey of [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 3-chlorobenzoate?
The InChIKey is MQXDCGQSMZFPIB-XNIJJKJLSA-N. The full InChI is InChI=1S/C17H16ClN5O5/c18-9-3-1-2-8(4-9)17(26)27-5-10-12(24)13(25)16(28-10)23-7-22-11-14(19)20-6-21-15(11)23/h1-4,6-7,10,12-13,16,24-25H,5H2,(H2,19,20,21)/t10-,12-,13-,16-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 3-chlorobenzoate?
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 3-chlorobenzoate has a molecular weight of 405.80 g/mol, XLogP of 0.54, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 3-chlorobenzoate is sourced from PubChem (CID 122192178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).