(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-[dichloro-[(S)-(4-methoxyphenyl)sulfinyl]methyl]oxolane-3,4-diol

C17H17Cl2N5O5S — CID 10005103

IUPAC(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-[dichloro-[(S)-(4-methoxyphenyl)sulfinyl]methyl]oxolane-3,4-diol
SMILESCOc1ccc([S@](=O)C(Cl)(Cl)[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)cc1
InChIInChI=1S/C17H17Cl2N5O5S/c1-28-8-2-4-9(5-3-8)30(27)17(18,19)13-11(25)12(26)16(29-13)24-7-23-10-14(20)21-6-22-15(10)24/h2-7,11-13,16,25-26H,1H3,(H2,20,21,22)/t11-,12+,13-,16+,30-/m0/s1
InChIKeyZBNWHYPZKXTBJC-AQMHXLDDSA-N
MW474.33 g/mol
LogP0.98
Rot. Bonds5

About (2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-[dichloro-[(S)-(4-methoxyphenyl)sulfinyl]methyl]oxolane-3,4-diol

(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-[dichloro-[(S)-(4-methoxyphenyl)sulfinyl]methyl]oxolane-3,4-diol (PubChem CID 10005103) has the molecular formula C17H17Cl2N5O5S and a molecular weight of 474.33 g/mol. Its IUPAC name is (2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-[dichloro-[(S)-(4-methoxyphenyl)sulfinyl]methyl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-[dichloro-[(S)-(4-methoxyphenyl)sulfinyl]methyl]oxolane-3,4-diol
PubChem CID10005103
Molecular FormulaC17H17Cl2N5O5S
Molecular Weight474.33 g/mol
Exact Mass473.03
IUPAC Name(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-[dichloro-[(S)-(4-methoxyphenyl)sulfinyl]methyl]oxolane-3,4-diol
SMILESCOc1ccc([S@](=O)C(Cl)(Cl)[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)cc1
InChIInChI=1S/C17H17Cl2N5O5S/c1-28-8-2-4-9(5-3-8)30(27)17(18,19)13-11(25)12(26)16(29-13)24-7-23-10-14(20)21-6-22-15(10)24/h2-7,11-13,16,25-26H,1H3,(H2,20,21,22)/t11-,12+,13-,16+,30-/m0/s1
InChIKeyZBNWHYPZKXTBJC-AQMHXLDDSA-N
XLogP0.98
TPSA145.61 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.33
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[(1R)-1-(4-methoxyphenyl)ethoxy]methyl]oxolane-3,4-diol
CID 70869261
[(2S,3S,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-2-[(S)-chloro-[(S)-(4-methoxyphenyl)sulfinyl]methyl]oxolan-3-yl] acetate
CID 10256257
(2R,5S)-2-(6-aminopurin-9-yl)-5-methoxyoxolane-3,4-diol
CID 67588399
(5R)-2-(6-aminopurin-9-yl)-5-[(4-methoxyphenyl)methylsulfanylmethyl]oxolane-3,4-diol
CID 70006116
(2S,3S,4R,5R)-2-(6-aminopurin-9-yl)-5-methyloxolane-3,4-diol
CID 676784
(2R,3S,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolane-2-carboxylic acid
CID 7264462
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[[(2R,3S,4R)-3,4-dihydroxy-5-(4-methoxyphenoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
CID 58159422
(2R,3R,4R,5R,6S)-2-(6-aminopurin-9-yl)-6-methyloxane-3,4,5-triol
CID 54068544
methyl 2-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]acetate
CID 131858771
(2R,3R,4S,5S)-4-amino-2-(6-aminopurin-9-yl)-5-(1-methoxyethyl)oxolan-3-ol
CID 18661226
ethyl (2S,3S,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolane-2-carboxylate
CID 92526208
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(1S)-1-hydroxyethyl]oxolane-3,4-diol
CID 15612716

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-[dichloro-[(S)-(4-methoxyphenyl)sulfinyl]methyl]oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-[dichloro-[(S)-(4-methoxyphenyl)sulfinyl]methyl]oxolane-3,4-diol (CID 10005103) is (2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-[dichloro-[(S)-(4-methoxyphenyl)sulfinyl]methyl]oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-[dichloro-[(S)-(4-methoxyphenyl)sulfinyl]methyl]oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-[dichloro-[(S)-(4-methoxyphenyl)sulfinyl]methyl]oxolane-3,4-diol is COc1ccc([S@](=O)C(Cl)(Cl)[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)cc1.
What is the InChIKey of (2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-[dichloro-[(S)-(4-methoxyphenyl)sulfinyl]methyl]oxolane-3,4-diol?
The InChIKey is ZBNWHYPZKXTBJC-AQMHXLDDSA-N. The full InChI is InChI=1S/C17H17Cl2N5O5S/c1-28-8-2-4-9(5-3-8)30(27)17(18,19)13-11(25)12(26)16(29-13)24-7-23-10-14(20)21-6-22-15(10)24/h2-7,11-13,16,25-26H,1H3,(H2,20,21,22)/t11-,12+,13-,16+,30-/m0/s1.
What are the key properties of (2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-[dichloro-[(S)-(4-methoxyphenyl)sulfinyl]methyl]oxolane-3,4-diol?
(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-[dichloro-[(S)-(4-methoxyphenyl)sulfinyl]methyl]oxolane-3,4-diol has a molecular weight of 474.33 g/mol, XLogP of 0.98, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-[dichloro-[(S)-(4-methoxyphenyl)sulfinyl]methyl]oxolane-3,4-diol is sourced from PubChem (CID 10005103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).