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

C19H21ClN4O5 — CID 135317196

IUPAC(2R,3S,4R,5R)-2-[(4-chlorophenyl)-hydroxymethyl]-5-[6-(2-methoxyethyl)purin-9-yl]oxolane-3,4-diol
SMILESCOCCc1ncnc2c1ncn2[C@@H]1O[C@H](C(O)c2ccc(Cl)cc2)[C@@H](O)[C@H]1O
InChIInChI=1S/C19H21ClN4O5/c1-28-7-6-12-13-18(22-8-21-12)24(9-23-13)19-16(27)15(26)17(29-19)14(25)10-2-4-11(20)5-3-10/h2-5,8-9,14-17,19,25-27H,6-7H2,1H3/t14?,15-,16+,17+,19+/m0/s1
InChIKeyOYWCTDWVQDVSQG-FXNLYBPTSA-N
MW420.85 g/mol
LogP1.02
Rot. Bonds6

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

(2R,3S,4R,5R)-2-[(4-chlorophenyl)-hydroxymethyl]-5-[6-(2-methoxyethyl)purin-9-yl]oxolane-3,4-diol (PubChem CID 135317196) has the molecular formula C19H21ClN4O5 and a molecular weight of 420.85 g/mol. Its IUPAC name is (2R,3S,4R,5R)-2-[(4-chlorophenyl)-hydroxymethyl]-5-[6-(2-methoxyethyl)purin-9-yl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R,5R)-2-[(4-chlorophenyl)-hydroxymethyl]-5-[6-(2-methoxyethyl)purin-9-yl]oxolane-3,4-diol
PubChem CID135317196
Molecular FormulaC19H21ClN4O5
Molecular Weight420.85 g/mol
Exact Mass420.12
IUPAC Name(2R,3S,4R,5R)-2-[(4-chlorophenyl)-hydroxymethyl]-5-[6-(2-methoxyethyl)purin-9-yl]oxolane-3,4-diol
SMILESCOCCc1ncnc2c1ncn2[C@@H]1O[C@H](C(O)c2ccc(Cl)cc2)[C@@H](O)[C@H]1O
InChIInChI=1S/C19H21ClN4O5/c1-28-7-6-12-13-18(22-8-21-12)24(9-23-13)19-16(27)15(26)17(29-19)14(25)10-2-4-11(20)5-3-10/h2-5,8-9,14-17,19,25-27H,6-7H2,1H3/t14?,15-,16+,17+,19+/m0/s1
InChIKeyOYWCTDWVQDVSQG-FXNLYBPTSA-N
XLogP1.02
TPSA122.75 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.85
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

(2R,3S,4R,5R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-5-[6-(hydroxyamino)purin-9-yl]oxolane-3,4-diol;2,2,2-trifluoroacetic acid
CID 135307595
(2R,3S,4R,5R)-2-[(R)-(4-chloro-3-fluorophenyl)-hydroxymethyl]-5-(6-hydrazinylpurin-9-yl)oxolane-3,4-diol
CID 155175203
(2R,3S,4R,5R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-5-[5-ethynyl-4-(methoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol
CID 135307502
O-methyl N-[7-[(2R,3R,4S,5R)-5-[(R)-(4-chlorophenyl)-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]carbamothioate
CID 142419840
(2R,3S,4R,5R)-2-[(4-chlorophenyl)-hydroxymethyl]-5-(5-fluoro-4-hydrazinylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
CID 135307567
(2R,3S,4R,5R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-5-[4-(hydroxyamino)-5-methylpyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol
CID 135307584
(2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[(R)-(3,4-difluorophenyl)-hydroxymethyl]oxolane-3,4-diol
CID 122496881
[7-[(2R,3R,4S,5R)-5-[(R)-(4-chlorophenyl)-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]carbamothioic S-acid
CID 135317035
2-[(R)-(4-chlorophenyl)-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-(methoxyamino)purin-9-yl]oxolan-2-yl]methyl]-4-phenylbenzoic acid
CID 135307536
[(4-chlorophenyl)-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-(methoxyamino)purin-9-yl]oxolan-2-yl]methyl] 4-phenylbenzoate
CID 135307416
(2S,3S,4R,5R)-2-[(R)-(4-chloro-3-fluorophenyl)-methoxymethyl]-5-[6-(methylamino)purin-9-yl]oxolane-3,4-diol
CID 165067411
[[(2S,3S,4R,5R)-5-(6-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethyl] dihydrogen phosphate
CID 87585586

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-2-[(4-chlorophenyl)-hydroxymethyl]-5-[6-(2-methoxyethyl)purin-9-yl]oxolane-3,4-diol?
The IUPAC name of (2R,3S,4R,5R)-2-[(4-chlorophenyl)-hydroxymethyl]-5-[6-(2-methoxyethyl)purin-9-yl]oxolane-3,4-diol (CID 135317196) is (2R,3S,4R,5R)-2-[(4-chlorophenyl)-hydroxymethyl]-5-[6-(2-methoxyethyl)purin-9-yl]oxolane-3,4-diol.
What is the SMILES notation for (2R,3S,4R,5R)-2-[(4-chlorophenyl)-hydroxymethyl]-5-[6-(2-methoxyethyl)purin-9-yl]oxolane-3,4-diol?
The canonical SMILES for (2R,3S,4R,5R)-2-[(4-chlorophenyl)-hydroxymethyl]-5-[6-(2-methoxyethyl)purin-9-yl]oxolane-3,4-diol is COCCc1ncnc2c1ncn2[C@@H]1O[C@H](C(O)c2ccc(Cl)cc2)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3S,4R,5R)-2-[(4-chlorophenyl)-hydroxymethyl]-5-[6-(2-methoxyethyl)purin-9-yl]oxolane-3,4-diol?
The InChIKey is OYWCTDWVQDVSQG-FXNLYBPTSA-N. The full InChI is InChI=1S/C19H21ClN4O5/c1-28-7-6-12-13-18(22-8-21-12)24(9-23-13)19-16(27)15(26)17(29-19)14(25)10-2-4-11(20)5-3-10/h2-5,8-9,14-17,19,25-27H,6-7H2,1H3/t14?,15-,16+,17+,19+/m0/s1.
What are the key properties of (2R,3S,4R,5R)-2-[(4-chlorophenyl)-hydroxymethyl]-5-[6-(2-methoxyethyl)purin-9-yl]oxolane-3,4-diol?
(2R,3S,4R,5R)-2-[(4-chlorophenyl)-hydroxymethyl]-5-[6-(2-methoxyethyl)purin-9-yl]oxolane-3,4-diol has a molecular weight of 420.85 g/mol, XLogP of 1.02, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-2-[(4-chlorophenyl)-hydroxymethyl]-5-[6-(2-methoxyethyl)purin-9-yl]oxolane-3,4-diol is sourced from PubChem (CID 135317196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).