(3S,4R,5S)-2-[6-amino-2-[2-(3,4,5-trimethoxyphenyl)ethoxy]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

C21H27N5O8 — CID 46874448

IUPAC(3S,4R,5S)-2-[6-amino-2-[2-(3,4,5-trimethoxyphenyl)ethoxy]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCOc1cc(CCOc2nc(N)c3ncn(C4O[C@@H](CO)[C@H](O)[C@@H]4O)c3n2)cc(OC)c1OC
InChIInChI=1S/C21H27N5O8/c1-30-11-6-10(7-12(31-2)17(11)32-3)4-5-33-21-24-18(22)14-19(25-21)26(9-23-14)20-16(29)15(28)13(8-27)34-20/h6-7,9,13,15-16,20,27-29H,4-5,8H2,1-3H3,(H2,22,24,25)/t13-,15-,16-,20?/m0/s1
InChIKeyWEPUZIQJMHMFOF-MMQOVVSDSA-N
MW477.47 g/mol
LogP-0.33
Rot. Bonds9

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

(3S,4R,5S)-2-[6-amino-2-[2-(3,4,5-trimethoxyphenyl)ethoxy]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 46874448) has the molecular formula C21H27N5O8 and a molecular weight of 477.47 g/mol. Its IUPAC name is (3S,4R,5S)-2-[6-amino-2-[2-(3,4,5-trimethoxyphenyl)ethoxy]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(3S,4R,5S)-2-[6-amino-2-[2-(3,4,5-trimethoxyphenyl)ethoxy]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID46874448
Molecular FormulaC21H27N5O8
Molecular Weight477.47 g/mol
Exact Mass477.19
IUPAC Name(3S,4R,5S)-2-[6-amino-2-[2-(3,4,5-trimethoxyphenyl)ethoxy]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCOc1cc(CCOc2nc(N)c3ncn(C4O[C@@H](CO)[C@H](O)[C@@H]4O)c3n2)cc(OC)c1OC
InChIInChI=1S/C21H27N5O8/c1-30-11-6-10(7-12(31-2)17(11)32-3)4-5-33-21-24-18(22)14-19(25-21)26(9-23-14)20-16(29)15(28)13(8-27)34-20/h6-7,9,13,15-16,20,27-29H,4-5,8H2,1-3H3,(H2,22,24,25)/t13-,15-,16-,20?/m0/s1
InChIKeyWEPUZIQJMHMFOF-MMQOVVSDSA-N
XLogP-0.33
TPSA176.46 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.47
LogP ≤ 5-0.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

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Related Compounds

Puromycin
CID 439530
Puromycin Hydrochloride
CID 443311
9-butyl-8-(3,4,5-trimethoxybenzyl)-9H-purin-6-amine
CID 448965
Cgs 24012
CID 10391971
O(6)-benzyl-2'-deoxyguanosine
CID 125392
N6-(4-Hydroxybenzyl)Adenine Riboside
CID 10474479
N6-methoxy-2-[(4-methoxyphenyl)ethynyl]adenosine
CID 10320311
6-chloro-9-[(2-iodo-3,4,5-trimethoxyphenyl)methyl]-9H-purin-2-amine
CID 16735063
Puromycin monohydrochloride
CID 23618032
N-Acetylpuromycin
CID 46173769
(2R,3R,4S,5R)-2-[6-amino-2-[(2E)-2-[[3,4-bis(phenylmethoxy)phenyl]methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 155535230
SC-46267
CID 154341

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5S)-2-[6-amino-2-[2-(3,4,5-trimethoxyphenyl)ethoxy]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (3S,4R,5S)-2-[6-amino-2-[2-(3,4,5-trimethoxyphenyl)ethoxy]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 46874448) is (3S,4R,5S)-2-[6-amino-2-[2-(3,4,5-trimethoxyphenyl)ethoxy]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (3S,4R,5S)-2-[6-amino-2-[2-(3,4,5-trimethoxyphenyl)ethoxy]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (3S,4R,5S)-2-[6-amino-2-[2-(3,4,5-trimethoxyphenyl)ethoxy]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is COc1cc(CCOc2nc(N)c3ncn(C4O[C@@H](CO)[C@H](O)[C@@H]4O)c3n2)cc(OC)c1OC.
What is the InChIKey of (3S,4R,5S)-2-[6-amino-2-[2-(3,4,5-trimethoxyphenyl)ethoxy]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is WEPUZIQJMHMFOF-MMQOVVSDSA-N. The full InChI is InChI=1S/C21H27N5O8/c1-30-11-6-10(7-12(31-2)17(11)32-3)4-5-33-21-24-18(22)14-19(25-21)26(9-23-14)20-16(29)15(28)13(8-27)34-20/h6-7,9,13,15-16,20,27-29H,4-5,8H2,1-3H3,(H2,22,24,25)/t13-,15-,16-,20?/m0/s1.
What are the key properties of (3S,4R,5S)-2-[6-amino-2-[2-(3,4,5-trimethoxyphenyl)ethoxy]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
(3S,4R,5S)-2-[6-amino-2-[2-(3,4,5-trimethoxyphenyl)ethoxy]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 477.47 g/mol, XLogP of -0.33, 9 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5S)-2-[6-amino-2-[2-(3,4,5-trimethoxyphenyl)ethoxy]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 46874448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).