(2R,3R,4R,5R)-5-[6-amino-6-(1,2-dihydroacenaphthylen-1-yl)-8H-purin-9-yl]-2-(hydroxymethyl)-4-methoxy-5-methyloxolan-3-ol

C24H27N5O4 — CID 150766266

IUPAC(2R,3R,4R,5R)-5-[6-amino-6-(1,2-dihydroacenaphthylen-1-yl)-8H-purin-9-yl]-2-(hydroxymethyl)-4-methoxy-5-methyloxolan-3-ol
SMILESCO[C@@H]1[C@H](O)[C@@H](CO)O[C@@]1(C)N1CN=C2C1=NC=NC2(N)C1Cc2cccc3cccc1c23
InChIInChI=1S/C24H27N5O4/c1-23(21(32-2)19(31)17(10-30)33-23)29-12-27-20-22(29)26-11-28-24(20,25)16-9-14-7-3-5-13-6-4-8-15(16)18(13)14/h3-8,11,16-17,19,21,30-31H,9-10,12,25H2,1-2H3/t16?,17-,19-,21-,23-,24?/m1/s1
InChIKeyJYWYIFDJBFOZPD-LCVNUKCQSA-N
MW449.51 g/mol
LogP0.77
Rot. Bonds4

About (2R,3R,4R,5R)-5-[6-amino-6-(1,2-dihydroacenaphthylen-1-yl)-8H-purin-9-yl]-2-(hydroxymethyl)-4-methoxy-5-methyloxolan-3-ol

(2R,3R,4R,5R)-5-[6-amino-6-(1,2-dihydroacenaphthylen-1-yl)-8H-purin-9-yl]-2-(hydroxymethyl)-4-methoxy-5-methyloxolan-3-ol (PubChem CID 150766266) has the molecular formula C24H27N5O4 and a molecular weight of 449.51 g/mol. Its IUPAC name is (2R,3R,4R,5R)-5-[6-amino-6-(1,2-dihydroacenaphthylen-1-yl)-8H-purin-9-yl]-2-(hydroxymethyl)-4-methoxy-5-methyloxolan-3-ol.

Molecular Properties

Compound Name(2R,3R,4R,5R)-5-[6-amino-6-(1,2-dihydroacenaphthylen-1-yl)-8H-purin-9-yl]-2-(hydroxymethyl)-4-methoxy-5-methyloxolan-3-ol
PubChem CID150766266
Molecular FormulaC24H27N5O4
Molecular Weight449.51 g/mol
Exact Mass449.21
IUPAC Name(2R,3R,4R,5R)-5-[6-amino-6-(1,2-dihydroacenaphthylen-1-yl)-8H-purin-9-yl]-2-(hydroxymethyl)-4-methoxy-5-methyloxolan-3-ol
SMILESCO[C@@H]1[C@H](O)[C@@H](CO)O[C@@]1(C)N1CN=C2C1=NC=NC2(N)C1Cc2cccc3cccc1c23
InChIInChI=1S/C24H27N5O4/c1-23(21(32-2)19(31)17(10-30)33-23)29-12-27-20-22(29)26-11-28-24(20,25)16-9-14-7-3-5-13-6-4-8-15(16)18(13)14/h3-8,11,16-17,19,21,30-31H,9-10,12,25H2,1-2H3/t16?,17-,19-,21-,23-,24?/m1/s1
InChIKeyJYWYIFDJBFOZPD-LCVNUKCQSA-N
XLogP0.77
TPSA125.26 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (2R,3R,4R,5R)-5-[6-amino-6-(1,2-dihydroacenaphthylen-1-yl)-8H-purin-9-yl]-2-(hydroxymethyl)-4-methoxy-5-methyloxolan-3-ol with MolForge

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Related Compounds

(2R,3R,4R,5R)-5-[6-amino-6-(3H-inden-1-yl)-8H-purin-9-yl]-2-(hydroxymethyl)-4-methoxy-5-methyloxolan-3-ol
CID 151228883
(2R,3R,4R,5R)-5-[6-amino-6-(4-methoxyphenyl)-8H-purin-9-yl]-2-(hydroxymethyl)-4-methoxyoxolan-3-ol
CID 139650701
(2R,3R,4R,5R)-5-[6-amino-6-[(1R,6R)-6-thiophen-2-ylcyclohex-3-en-1-yl]-8H-purin-9-yl]-2-(hydroxymethyl)-4-methoxyoxolan-3-ol
CID 151086922
(2R,3R,4S,5R)-2-[6-amino-6-(3-hydroxyphenyl)-8H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 154089917
(2R,3R,4S,5R)-2-[6-amino-6-(1-phenylpropyl)-8H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 154268000
(2R,3R,4S,5R)-2-[6-amino-6-[(1R)-1-phenylpropyl]-8H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 154183183
(2R,3R,4S,5R)-2-[6-amino-6-(2-methyl-3H-furan-2-yl)-8H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 174664969
9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methyl-8H-purin-6-ol
CID 149159017
(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-methoxy-5-methyloxolan-3-ol
CID 139639688
[6-amino-9-[(2S,4R,5S)-2-amino-5-(hydroxymethyl)-4-trityloxolan-2-yl]-8H-purin-6-yl]-phenylmethanone
CID 150387768
(2R,3R,4S,5R)-2-[6-amino-6-[(4-phenyl-1,3-thiazol-2-yl)methyl]-8H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 150545063
[6-amino-9-[(2R,3R,4R,5R)-4-deuterio-4-hydroxy-5-(hydroxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]-8H-purin-6-yl]-phenylmethanone
CID 175775733

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R)-5-[6-amino-6-(1,2-dihydroacenaphthylen-1-yl)-8H-purin-9-yl]-2-(hydroxymethyl)-4-methoxy-5-methyloxolan-3-ol?
The IUPAC name of (2R,3R,4R,5R)-5-[6-amino-6-(1,2-dihydroacenaphthylen-1-yl)-8H-purin-9-yl]-2-(hydroxymethyl)-4-methoxy-5-methyloxolan-3-ol (CID 150766266) is (2R,3R,4R,5R)-5-[6-amino-6-(1,2-dihydroacenaphthylen-1-yl)-8H-purin-9-yl]-2-(hydroxymethyl)-4-methoxy-5-methyloxolan-3-ol.
What is the SMILES notation for (2R,3R,4R,5R)-5-[6-amino-6-(1,2-dihydroacenaphthylen-1-yl)-8H-purin-9-yl]-2-(hydroxymethyl)-4-methoxy-5-methyloxolan-3-ol?
The canonical SMILES for (2R,3R,4R,5R)-5-[6-amino-6-(1,2-dihydroacenaphthylen-1-yl)-8H-purin-9-yl]-2-(hydroxymethyl)-4-methoxy-5-methyloxolan-3-ol is CO[C@@H]1[C@H](O)[C@@H](CO)O[C@@]1(C)N1CN=C2C1=NC=NC2(N)C1Cc2cccc3cccc1c23.
What is the InChIKey of (2R,3R,4R,5R)-5-[6-amino-6-(1,2-dihydroacenaphthylen-1-yl)-8H-purin-9-yl]-2-(hydroxymethyl)-4-methoxy-5-methyloxolan-3-ol?
The InChIKey is JYWYIFDJBFOZPD-LCVNUKCQSA-N. The full InChI is InChI=1S/C24H27N5O4/c1-23(21(32-2)19(31)17(10-30)33-23)29-12-27-20-22(29)26-11-28-24(20,25)16-9-14-7-3-5-13-6-4-8-15(16)18(13)14/h3-8,11,16-17,19,21,30-31H,9-10,12,25H2,1-2H3/t16?,17-,19-,21-,23-,24?/m1/s1.
What are the key properties of (2R,3R,4R,5R)-5-[6-amino-6-(1,2-dihydroacenaphthylen-1-yl)-8H-purin-9-yl]-2-(hydroxymethyl)-4-methoxy-5-methyloxolan-3-ol?
(2R,3R,4R,5R)-5-[6-amino-6-(1,2-dihydroacenaphthylen-1-yl)-8H-purin-9-yl]-2-(hydroxymethyl)-4-methoxy-5-methyloxolan-3-ol has a molecular weight of 449.51 g/mol, XLogP of 0.77, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R)-5-[6-amino-6-(1,2-dihydroacenaphthylen-1-yl)-8H-purin-9-yl]-2-(hydroxymethyl)-4-methoxy-5-methyloxolan-3-ol is sourced from PubChem (CID 150766266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).