N-[[(2R,3S,4R)-3,4-dihydroxy-5-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-2-yl]methyl]-2,2-diphenylacetamide

C35H32N6O4 — CID 46875283

IUPACN-[[(2R,3S,4R)-3,4-dihydroxy-5-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-2-yl]methyl]-2,2-diphenylacetamide
SMILESO=C(NC[C@H]1OC(n2cnc3c(NCc4cccc5ccccc45)ncnc32)[C@H](O)[C@@H]1O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C35H32N6O4/c42-30-27(19-37-34(44)28(23-11-3-1-4-12-23)24-13-5-2-6-14-24)45-35(31(30)43)41-21-40-29-32(38-20-39-33(29)41)36-18-25-16-9-15-22-10-7-8-17-26(22)25/h1-17,20-21,27-28,30-31,35,42-43H,18-19H2,(H,37,44)(H,36,38,39)/t27-,30-,31-,35?/m1/s1
InChIKeyLJCLUWZNQYVJDG-MAIZIOLBSA-N
MW600.68 g/mol
LogP4.16
Rot. Bonds9

About N-[[(2R,3S,4R)-3,4-dihydroxy-5-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-2-yl]methyl]-2,2-diphenylacetamide

N-[[(2R,3S,4R)-3,4-dihydroxy-5-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-2-yl]methyl]-2,2-diphenylacetamide (PubChem CID 46875283) has the molecular formula C35H32N6O4 and a molecular weight of 600.68 g/mol. Its IUPAC name is N-[[(2R,3S,4R)-3,4-dihydroxy-5-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-2-yl]methyl]-2,2-diphenylacetamide.

Molecular Properties

Compound NameN-[[(2R,3S,4R)-3,4-dihydroxy-5-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-2-yl]methyl]-2,2-diphenylacetamide
PubChem CID46875283
Molecular FormulaC35H32N6O4
Molecular Weight600.68 g/mol
Exact Mass600.25
IUPAC NameN-[[(2R,3S,4R)-3,4-dihydroxy-5-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-2-yl]methyl]-2,2-diphenylacetamide
SMILESO=C(NC[C@H]1OC(n2cnc3c(NCc4cccc5ccccc45)ncnc32)[C@H](O)[C@@H]1O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C35H32N6O4/c42-30-27(19-37-34(44)28(23-11-3-1-4-12-23)24-13-5-2-6-14-24)45-35(31(30)43)41-21-40-29-32(38-20-39-33(29)41)36-18-25-16-9-15-22-10-7-8-17-26(22)25/h1-17,20-21,27-28,30-31,35,42-43H,18-19H2,(H,37,44)(H,36,38,39)/t27-,30-,31-,35?/m1/s1
InChIKeyLJCLUWZNQYVJDG-MAIZIOLBSA-N
XLogP4.16
TPSA134.42 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.68
LogP ≤ 54.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

4-(cyclopentylamino)-N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-2-yl]methyl]-3-nitrobenzamide
CID 11734889
N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-2-yl]methyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 11017659
3-(butanoylamino)-4-(dibutylamino)-N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-2-yl]methyl]benzamide
CID 11828680
(2R,3S,4S)-2-(hydroxymethyl)-5-[6-[(2-hydroxyphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 121399428
(2R,3R,5R)-2-(hydroxymethyl)-5-[6-(pyren-1-ylmethylamino)purin-9-yl]oxolane-3,4-diol
CID 89211978
4-hydroxy-N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-3-yl]benzamide
CID 11071465
(2R,3R,4S,5R)-2-[6-[(2-aminophenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 66754711
N-[4-hydroxy-5-(hydroxymethyl)-2-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-3-yl]-3,5-dimethoxybenzamide
CID 3250246
N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(E)-3-(naphthalen-1-ylmethylamino)-3-oxoprop-1-enyl]oxolan-2-yl]purin-6-yl]benzamide
CID 51361630
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[(2-methoxyphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 10407877
(2R,3S,4S)-2-(hydroxymethyl)-5-[6-[(2-methoxyphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 121399345
(2S)-2-amino-N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-3-phenylpropanamide
CID 44601593

Frequently Asked Questions

What is the IUPAC name of N-[[(2R,3S,4R)-3,4-dihydroxy-5-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-2-yl]methyl]-2,2-diphenylacetamide?
The IUPAC name of N-[[(2R,3S,4R)-3,4-dihydroxy-5-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-2-yl]methyl]-2,2-diphenylacetamide (CID 46875283) is N-[[(2R,3S,4R)-3,4-dihydroxy-5-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-2-yl]methyl]-2,2-diphenylacetamide.
What is the SMILES notation for N-[[(2R,3S,4R)-3,4-dihydroxy-5-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-2-yl]methyl]-2,2-diphenylacetamide?
The canonical SMILES for N-[[(2R,3S,4R)-3,4-dihydroxy-5-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-2-yl]methyl]-2,2-diphenylacetamide is O=C(NC[C@H]1OC(n2cnc3c(NCc4cccc5ccccc45)ncnc32)[C@H](O)[C@@H]1O)C(c1ccccc1)c1ccccc1.
What is the InChIKey of N-[[(2R,3S,4R)-3,4-dihydroxy-5-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-2-yl]methyl]-2,2-diphenylacetamide?
The InChIKey is LJCLUWZNQYVJDG-MAIZIOLBSA-N. The full InChI is InChI=1S/C35H32N6O4/c42-30-27(19-37-34(44)28(23-11-3-1-4-12-23)24-13-5-2-6-14-24)45-35(31(30)43)41-21-40-29-32(38-20-39-33(29)41)36-18-25-16-9-15-22-10-7-8-17-26(22)25/h1-17,20-21,27-28,30-31,35,42-43H,18-19H2,(H,37,44)(H,36,38,39)/t27-,30-,31-,35?/m1/s1.
What are the key properties of N-[[(2R,3S,4R)-3,4-dihydroxy-5-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-2-yl]methyl]-2,2-diphenylacetamide?
N-[[(2R,3S,4R)-3,4-dihydroxy-5-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-2-yl]methyl]-2,2-diphenylacetamide has a molecular weight of 600.68 g/mol, XLogP of 4.16, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,3S,4R)-3,4-dihydroxy-5-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-2-yl]methyl]-2,2-diphenylacetamide is sourced from PubChem (CID 46875283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).