(2R,3R,4S,5R)-2-[6-[(2,4-dichlorophenyl)methylsulfanyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

C17H16Cl2N4O4S — CID 3009578

IUPAC(2R,3R,4S,5R)-2-[6-[(2,4-dichlorophenyl)methylsulfanyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESOC[C@H]1O[C@@H](n2cnc3c(SCc4ccc(Cl)cc4Cl)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C17H16Cl2N4O4S/c18-9-2-1-8(10(19)3-9)5-28-16-12-15(20-6-21-16)23(7-22-12)17-14(26)13(25)11(4-24)27-17/h1-3,6-7,11,13-14,17,24-26H,4-5H2/t11-,13-,14-,17-/m1/s1
InChIKeySOBIQASFWVQIRM-LSCFUAHRSA-N
MW443.31 g/mol
LogP2.04
Rot. Bonds5

About (2R,3R,4S,5R)-2-[6-[(2,4-dichlorophenyl)methylsulfanyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

(2R,3R,4S,5R)-2-[6-[(2,4-dichlorophenyl)methylsulfanyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 3009578) has the molecular formula C17H16Cl2N4O4S and a molecular weight of 443.31 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[6-[(2,4-dichlorophenyl)methylsulfanyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-[6-[(2,4-dichlorophenyl)methylsulfanyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID3009578
Molecular FormulaC17H16Cl2N4O4S
Molecular Weight443.31 g/mol
Exact Mass442.03
IUPAC Name(2R,3R,4S,5R)-2-[6-[(2,4-dichlorophenyl)methylsulfanyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESOC[C@H]1O[C@@H](n2cnc3c(SCc4ccc(Cl)cc4Cl)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C17H16Cl2N4O4S/c18-9-2-1-8(10(19)3-9)5-28-16-12-15(20-6-21-16)23(7-22-12)17-14(26)13(25)11(4-24)27-17/h1-3,6-7,11,13-14,17,24-26H,4-5H2/t11-,13-,14-,17-/m1/s1
InChIKeySOBIQASFWVQIRM-LSCFUAHRSA-N
XLogP2.04
TPSA113.52 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.31
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

(2R,3R,4S,5R)-2-[6-(4-chlorophenyl)sulfanylpurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 14803421
(2R,3R,4S,5R)-2-[6-[(3-bromophenyl)methylsulfanyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 44591190
(2R,3S,4S,5R)-2-(6-aminosulfanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 14503090
(2R,3R,4R,5R)-2-(6-chloropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 12810918
(2S,3R,4S,5R)-2-(hydroxymethyl)-5-(6-methylsulfanylpurin-9-yl)oxolane-3,4-diol
CID 7076679
(2R,3R,4R,5R)-2-(hydroxymethyl)-5-[6-[(4-nitrophenyl)methylsulfanyl]purin-9-yl]oxolane-3,4-diol
CID 24867516
(2R,3R,4S,5R)-2-[6-(2,1-benzoxazol-5-ylmethylsulfanyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 171356754
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-methylsulfanylpurin-9-yl)oxolane-3,4-diol;hydrate
CID 21118760
(2R,3R,4S,5R)-5-(6-chloropurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 10517505
(2R,3R,4S,5R)-2-[6-(2-bromophenyl)sulfanylpurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 138984321
(2R,3R,4S,5R)-2-(6-(15N)azanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 11129405
2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 191

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-[6-[(2,4-dichlorophenyl)methylsulfanyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-[6-[(2,4-dichlorophenyl)methylsulfanyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 3009578) is (2R,3R,4S,5R)-2-[6-[(2,4-dichlorophenyl)methylsulfanyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-[6-[(2,4-dichlorophenyl)methylsulfanyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-[6-[(2,4-dichlorophenyl)methylsulfanyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is OC[C@H]1O[C@@H](n2cnc3c(SCc4ccc(Cl)cc4Cl)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-2-[6-[(2,4-dichlorophenyl)methylsulfanyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is SOBIQASFWVQIRM-LSCFUAHRSA-N. The full InChI is InChI=1S/C17H16Cl2N4O4S/c18-9-2-1-8(10(19)3-9)5-28-16-12-15(20-6-21-16)23(7-22-12)17-14(26)13(25)11(4-24)27-17/h1-3,6-7,11,13-14,17,24-26H,4-5H2/t11-,13-,14-,17-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-[6-[(2,4-dichlorophenyl)methylsulfanyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,3R,4S,5R)-2-[6-[(2,4-dichlorophenyl)methylsulfanyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 443.31 g/mol, XLogP of 2.04, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-[6-[(2,4-dichlorophenyl)methylsulfanyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 3009578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).