(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(4-chlorophenyl)methoxymethyl]oxolane-3,4-diol

C17H18ClN5O4 — CID 70869411

IUPAC(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(4-chlorophenyl)methoxymethyl]oxolane-3,4-diol
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](COCc2ccc(Cl)cc2)[C@@H](O)[C@H]1O
InChIInChI=1S/C17H18ClN5O4/c18-10-3-1-9(2-4-10)5-26-6-11-13(24)14(25)17(27-11)23-8-22-12-15(19)20-7-21-16(12)23/h1-4,7-8,11,13-14,17,24-25H,5-6H2,(H2,19,20,21)/t11-,13-,14-,17-/m1/s1
InChIKeyPLIPZJHPORMAQW-LSCFUAHRSA-N
MW391.82 g/mol
LogP0.90
Rot. Bonds5

About (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(4-chlorophenyl)methoxymethyl]oxolane-3,4-diol

(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(4-chlorophenyl)methoxymethyl]oxolane-3,4-diol (PubChem CID 70869411) has the molecular formula C17H18ClN5O4 and a molecular weight of 391.82 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(4-chlorophenyl)methoxymethyl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(4-chlorophenyl)methoxymethyl]oxolane-3,4-diol
PubChem CID70869411
Molecular FormulaC17H18ClN5O4
Molecular Weight391.82 g/mol
Exact Mass391.10
IUPAC Name(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(4-chlorophenyl)methoxymethyl]oxolane-3,4-diol
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](COCc2ccc(Cl)cc2)[C@@H](O)[C@H]1O
InChIInChI=1S/C17H18ClN5O4/c18-10-3-1-9(2-4-10)5-26-6-11-13(24)14(25)17(27-11)23-8-22-12-15(19)20-7-21-16(12)23/h1-4,7-8,11,13-14,17,24-25H,5-6H2,(H2,19,20,21)/t11-,13-,14-,17-/m1/s1
InChIKeyPLIPZJHPORMAQW-LSCFUAHRSA-N
XLogP0.90
TPSA128.54 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.82
LogP ≤ 50.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(4-chlorophenyl)methoxymethyl]oxolane-3,4-diol with MolForge

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Related Compounds

(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[4-(trifluoromethoxy)phenyl]methoxymethyl]oxolane-3,4-diol
CID 70869135
4-[[(3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethyl]benzenesulfinate
CID 161404053
4-[[(2R,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethyl]benzenesulfinate;yttrium
CID 58701491
(3R,4S)-2-(6-aminopurin-9-yl)-5-(sulfanylmethoxymethyl)oxolane-3,4-diol
CID 145155590
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methoxymethyl]oxolane-3,4-diol
CID 70869469
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(prop-2-ynoxymethyl)oxolane-3,4-diol
CID 22885211
(2R,5R)-2-(6-aminopurin-9-yl)-5-(butoxymethyl)oxolane-3,4-diol
CID 67657535
(2R,3S,4R,5R)-2-[(2-amino-2-phenylethoxy)methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol
CID 25173333
(2R,3S,5S)-2-(6-aminopurin-9-yl)-5-(sulfanylmethyl)oxolane-3,4-diol
CID 59737005
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(dimethylaminooxymethyl)oxolane-3,4-diol
CID 87919361
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxy-oxophosphanium;hydrate
CID 175017666
[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl formate
CID 57250654

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(4-chlorophenyl)methoxymethyl]oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(4-chlorophenyl)methoxymethyl]oxolane-3,4-diol (CID 70869411) is (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(4-chlorophenyl)methoxymethyl]oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(4-chlorophenyl)methoxymethyl]oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(4-chlorophenyl)methoxymethyl]oxolane-3,4-diol is Nc1ncnc2c1ncn2[C@@H]1O[C@H](COCc2ccc(Cl)cc2)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(4-chlorophenyl)methoxymethyl]oxolane-3,4-diol?
The InChIKey is PLIPZJHPORMAQW-LSCFUAHRSA-N. The full InChI is InChI=1S/C17H18ClN5O4/c18-10-3-1-9(2-4-10)5-26-6-11-13(24)14(25)17(27-11)23-8-22-12-15(19)20-7-21-16(12)23/h1-4,7-8,11,13-14,17,24-25H,5-6H2,(H2,19,20,21)/t11-,13-,14-,17-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(4-chlorophenyl)methoxymethyl]oxolane-3,4-diol?
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(4-chlorophenyl)methoxymethyl]oxolane-3,4-diol has a molecular weight of 391.82 g/mol, XLogP of 0.90, 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-aminopurin-9-yl)-5-[(4-chlorophenyl)methoxymethyl]oxolane-3,4-diol is sourced from PubChem (CID 70869411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).