(2R,3R,4S)-2-[2-chloro-6-[(5-chloro-2-methoxyphenyl)methylamino]purin-9-yl]thiolane-3,4-diol

C17H17Cl2N5O3S — CID 16735505

IUPAC(2R,3R,4S)-2-[2-chloro-6-[(5-chloro-2-methoxyphenyl)methylamino]purin-9-yl]thiolane-3,4-diol
SMILESCOc1ccc(Cl)cc1CNc1nc(Cl)nc2c1ncn2[C@@H]1SC[C@@H](O)[C@H]1O
InChIInChI=1S/C17H17Cl2N5O3S/c1-27-11-3-2-9(18)4-8(11)5-20-14-12-15(23-17(19)22-14)24(7-21-12)16-13(26)10(25)6-28-16/h2-4,7,10,13,16,25-26H,5-6H2,1H3,(H,20,22,23)/t10-,13-,16-/m1/s1
InChIKeyLJLMHEFJMXWPHX-CKUKBARFSA-N
MW442.33 g/mol
LogP2.72
Rot. Bonds5

About (2R,3R,4S)-2-[2-chloro-6-[(5-chloro-2-methoxyphenyl)methylamino]purin-9-yl]thiolane-3,4-diol

(2R,3R,4S)-2-[2-chloro-6-[(5-chloro-2-methoxyphenyl)methylamino]purin-9-yl]thiolane-3,4-diol (PubChem CID 16735505) has the molecular formula C17H17Cl2N5O3S and a molecular weight of 442.33 g/mol. Its IUPAC name is (2R,3R,4S)-2-[2-chloro-6-[(5-chloro-2-methoxyphenyl)methylamino]purin-9-yl]thiolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S)-2-[2-chloro-6-[(5-chloro-2-methoxyphenyl)methylamino]purin-9-yl]thiolane-3,4-diol
PubChem CID16735505
Molecular FormulaC17H17Cl2N5O3S
Molecular Weight442.33 g/mol
Exact Mass441.04
IUPAC Name(2R,3R,4S)-2-[2-chloro-6-[(5-chloro-2-methoxyphenyl)methylamino]purin-9-yl]thiolane-3,4-diol
SMILESCOc1ccc(Cl)cc1CNc1nc(Cl)nc2c1ncn2[C@@H]1SC[C@@H](O)[C@H]1O
InChIInChI=1S/C17H17Cl2N5O3S/c1-27-11-3-2-9(18)4-8(11)5-20-14-12-15(23-17(19)22-14)24(7-21-12)16-13(26)10(25)6-28-16/h2-4,7,10,13,16,25-26H,5-6H2,1H3,(H,20,22,23)/t10-,13-,16-/m1/s1
InChIKeyLJLMHEFJMXWPHX-CKUKBARFSA-N
XLogP2.72
TPSA105.32 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.33
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-2-[2-chloro-6-[(5-chloro-2-methoxyphenyl)methylamino]purin-9-yl]thiolane-3,4-diol?
The IUPAC name of (2R,3R,4S)-2-[2-chloro-6-[(5-chloro-2-methoxyphenyl)methylamino]purin-9-yl]thiolane-3,4-diol (CID 16735505) is (2R,3R,4S)-2-[2-chloro-6-[(5-chloro-2-methoxyphenyl)methylamino]purin-9-yl]thiolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S)-2-[2-chloro-6-[(5-chloro-2-methoxyphenyl)methylamino]purin-9-yl]thiolane-3,4-diol?
The canonical SMILES for (2R,3R,4S)-2-[2-chloro-6-[(5-chloro-2-methoxyphenyl)methylamino]purin-9-yl]thiolane-3,4-diol is COc1ccc(Cl)cc1CNc1nc(Cl)nc2c1ncn2[C@@H]1SC[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S)-2-[2-chloro-6-[(5-chloro-2-methoxyphenyl)methylamino]purin-9-yl]thiolane-3,4-diol?
The InChIKey is LJLMHEFJMXWPHX-CKUKBARFSA-N. The full InChI is InChI=1S/C17H17Cl2N5O3S/c1-27-11-3-2-9(18)4-8(11)5-20-14-12-15(23-17(19)22-14)24(7-21-12)16-13(26)10(25)6-28-16/h2-4,7,10,13,16,25-26H,5-6H2,1H3,(H,20,22,23)/t10-,13-,16-/m1/s1.
What are the key properties of (2R,3R,4S)-2-[2-chloro-6-[(5-chloro-2-methoxyphenyl)methylamino]purin-9-yl]thiolane-3,4-diol?
(2R,3R,4S)-2-[2-chloro-6-[(5-chloro-2-methoxyphenyl)methylamino]purin-9-yl]thiolane-3,4-diol has a molecular weight of 442.33 g/mol, XLogP of 2.72, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-2-[2-chloro-6-[(5-chloro-2-methoxyphenyl)methylamino]purin-9-yl]thiolane-3,4-diol is sourced from PubChem (CID 16735505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).