(2S,3R,5S)-5-[2-(4-butylanilino)-6-chloropurin-9-yl]-2-(hydroxymethyl)oxolan-3-ol

C20H24ClN5O3 — CID 71461606

IUPAC(2S,3R,5S)-5-[2-(4-butylanilino)-6-chloropurin-9-yl]-2-(hydroxymethyl)oxolan-3-ol
SMILESCCCCc1ccc(Nc2nc(Cl)c3ncn([C@@H]4C[C@@H](O)[C@H](CO)O4)c3n2)cc1
InChIInChI=1S/C20H24ClN5O3/c1-2-3-4-12-5-7-13(8-6-12)23-20-24-18(21)17-19(25-20)26(11-22-17)16-9-14(28)15(10-27)29-16/h5-8,11,14-16,27-28H,2-4,9-10H2,1H3,(H,23,24,25)/t14-,15+,16+/m1/s1
InChIKeyFBRDWENSZCBQLS-PMPSAXMXSA-N
MW417.90 g/mol
LogP3.21
Rot. Bonds7

About (2S,3R,5S)-5-[2-(4-butylanilino)-6-chloropurin-9-yl]-2-(hydroxymethyl)oxolan-3-ol

(2S,3R,5S)-5-[2-(4-butylanilino)-6-chloropurin-9-yl]-2-(hydroxymethyl)oxolan-3-ol (PubChem CID 71461606) has the molecular formula C20H24ClN5O3 and a molecular weight of 417.90 g/mol. Its IUPAC name is (2S,3R,5S)-5-[2-(4-butylanilino)-6-chloropurin-9-yl]-2-(hydroxymethyl)oxolan-3-ol.

Molecular Properties

Compound Name(2S,3R,5S)-5-[2-(4-butylanilino)-6-chloropurin-9-yl]-2-(hydroxymethyl)oxolan-3-ol
PubChem CID71461606
Molecular FormulaC20H24ClN5O3
Molecular Weight417.90 g/mol
Exact Mass417.16
IUPAC Name(2S,3R,5S)-5-[2-(4-butylanilino)-6-chloropurin-9-yl]-2-(hydroxymethyl)oxolan-3-ol
SMILESCCCCc1ccc(Nc2nc(Cl)c3ncn([C@@H]4C[C@@H](O)[C@H](CO)O4)c3n2)cc1
InChIInChI=1S/C20H24ClN5O3/c1-2-3-4-12-5-7-13(8-6-12)23-20-24-18(21)17-19(25-20)26(11-22-17)16-9-14(28)15(10-27)29-16/h5-8,11,14-16,27-28H,2-4,9-10H2,1H3,(H,23,24,25)/t14-,15+,16+/m1/s1
InChIKeyFBRDWENSZCBQLS-PMPSAXMXSA-N
XLogP3.21
TPSA105.32 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.90
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

(2R,3S,5R)-5-[2-(4-butylanilino)purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol;hydrate
CID 21122886
(2S,3R)-5-(2-amino-6-chloropurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 154723265
(2S,3R,5S)-5-[6-chloro-2-(dimethylamino)purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol
CID 87921719
(2R,3S,5R)-5-[6-(butylamino)-2-chloropurin-9-yl]-2-(hydroxymethyl)oxolan-3-ol
CID 10042975
(2R,3S,5R)-5-(6-chloropurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 10588282
5-(6-amino-2-hydrazinylpurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 154718024
(2R,3S,5R)-2-(hydroxymethyl)-5-[6-(4-methoxyanilino)purin-9-yl]oxolan-3-ol
CID 11164166
[[[[(2R,3S,5R)-5-[2-(4-butylanilino)-6-oxo-1H-purin-9-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]carbonylphosphonic acid
CID 135509770
(2R,5R)-5-(6-benzylsulfanyl-2-chloropurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 176792273
5-[6-(ethylamino)purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol
CID 23149721
(2S,3R,4S,5R)-2-(2-anilino-6-chloropurin-9-yl)oxy-5-(hydroxymethyl)oxolane-3,4-diol
CID 121230672
(2R,5R)-5-(6-amino-2-iodopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 57002489

Frequently Asked Questions

What is the IUPAC name of (2S,3R,5S)-5-[2-(4-butylanilino)-6-chloropurin-9-yl]-2-(hydroxymethyl)oxolan-3-ol?
The IUPAC name of (2S,3R,5S)-5-[2-(4-butylanilino)-6-chloropurin-9-yl]-2-(hydroxymethyl)oxolan-3-ol (CID 71461606) is (2S,3R,5S)-5-[2-(4-butylanilino)-6-chloropurin-9-yl]-2-(hydroxymethyl)oxolan-3-ol.
What is the SMILES notation for (2S,3R,5S)-5-[2-(4-butylanilino)-6-chloropurin-9-yl]-2-(hydroxymethyl)oxolan-3-ol?
The canonical SMILES for (2S,3R,5S)-5-[2-(4-butylanilino)-6-chloropurin-9-yl]-2-(hydroxymethyl)oxolan-3-ol is CCCCc1ccc(Nc2nc(Cl)c3ncn([C@@H]4C[C@@H](O)[C@H](CO)O4)c3n2)cc1.
What is the InChIKey of (2S,3R,5S)-5-[2-(4-butylanilino)-6-chloropurin-9-yl]-2-(hydroxymethyl)oxolan-3-ol?
The InChIKey is FBRDWENSZCBQLS-PMPSAXMXSA-N. The full InChI is InChI=1S/C20H24ClN5O3/c1-2-3-4-12-5-7-13(8-6-12)23-20-24-18(21)17-19(25-20)26(11-22-17)16-9-14(28)15(10-27)29-16/h5-8,11,14-16,27-28H,2-4,9-10H2,1H3,(H,23,24,25)/t14-,15+,16+/m1/s1.
What are the key properties of (2S,3R,5S)-5-[2-(4-butylanilino)-6-chloropurin-9-yl]-2-(hydroxymethyl)oxolan-3-ol?
(2S,3R,5S)-5-[2-(4-butylanilino)-6-chloropurin-9-yl]-2-(hydroxymethyl)oxolan-3-ol has a molecular weight of 417.90 g/mol, XLogP of 3.21, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,5S)-5-[2-(4-butylanilino)-6-chloropurin-9-yl]-2-(hydroxymethyl)oxolan-3-ol is sourced from PubChem (CID 71461606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).