(2S,3S,4R,5R)-5-[6-(benzylamino)-2-ethylpurin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide

C20H24N6O4 — CID 164562598

IUPAC(2S,3S,4R,5R)-5-[6-(benzylamino)-2-ethylpurin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
SMILESCCc1nc(NCc2ccccc2)c2ncn([C@@H]3O[C@H](C(=O)NC)[C@@H](O)[C@H]3O)c2n1
InChIInChI=1S/C20H24N6O4/c1-3-12-24-17(22-9-11-7-5-4-6-8-11)13-18(25-12)26(10-23-13)20-15(28)14(27)16(30-20)19(29)21-2/h4-8,10,14-16,20,27-28H,3,9H2,1-2H3,(H,21,29)(H,22,24,25)/t14-,15+,16-,20+/m0/s1
InChIKeyAEQMNWWXYQBYHX-KSVNGYGVSA-N
MW412.45 g/mol
LogP0.37
Rot. Bonds6

About (2S,3S,4R,5R)-5-[6-(benzylamino)-2-ethylpurin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide

(2S,3S,4R,5R)-5-[6-(benzylamino)-2-ethylpurin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide (PubChem CID 164562598) has the molecular formula C20H24N6O4 and a molecular weight of 412.45 g/mol. Its IUPAC name is (2S,3S,4R,5R)-5-[6-(benzylamino)-2-ethylpurin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide.

Molecular Properties

Compound Name(2S,3S,4R,5R)-5-[6-(benzylamino)-2-ethylpurin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
PubChem CID164562598
Molecular FormulaC20H24N6O4
Molecular Weight412.45 g/mol
Exact Mass412.19
IUPAC Name(2S,3S,4R,5R)-5-[6-(benzylamino)-2-ethylpurin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
SMILESCCc1nc(NCc2ccccc2)c2ncn([C@@H]3O[C@H](C(=O)NC)[C@@H](O)[C@H]3O)c2n1
InChIInChI=1S/C20H24N6O4/c1-3-12-24-17(22-9-11-7-5-4-6-8-11)13-18(25-12)26(10-23-13)20-15(28)14(27)16(30-20)19(29)21-2/h4-8,10,14-16,20,27-28H,3,9H2,1-2H3,(H,21,29)(H,22,24,25)/t14-,15+,16-,20+/m0/s1
InChIKeyAEQMNWWXYQBYHX-KSVNGYGVSA-N
XLogP0.37
TPSA134.42 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 50.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

(2S,3S,4R,5R)-5-[6-(benzylamino)-2-(4-phenylphenyl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 167153024
(2S,3S,4R,5R)-5-[6-(benzylamino)-2-(3-phenylphenyl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 167153248
(2R)-5-[6-(benzylamino)-2-(3-methylphenyl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 175465294
(2R)-5-[6-(benzylamino)-2-(3-hydroxyphenyl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 175465226
(2S,3S,4R,5R)-5-[6-(benzylamino)-2-propan-2-ylpurin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 164562368
(2S,3S,4R,5R)-5-[6-(benzylamino)-2-[4-(2-methoxyethoxy)phenyl]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 164562519
5-[6-(benzylamino)-2-(5-chloro-3-pyridinyl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 175465171
5-[6-(benzylamino)-2-[4-(trifluoromethoxy)phenyl]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 175465016
(2S,3S,4R,5R)-5-[6-(benzylamino)-2-(1-methylpyrazolo[3,4-b]pyridin-5-yl)purin-9-yl]-3,4-dihydroxy-N-(trideuteriomethyl)oxolane-2-carboxamide
CID 171422305
(2S,3S,4R,5R)-3,4-dihydroxy-N-methyl-5-[6-(4-phenylbutylamino)purin-9-yl]oxolane-2-carboxamide
CID 164622009
(2S,3S,4R,5R)-5-[2-cyano-6-(ethylamino)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 58085640
3-[[[9-[(3R,4S,5S)-3,4-dihydroxy-5-(methylcarbamoyl)oxolan-2-yl]purin-6-yl]amino]methyl]benzenesulfonic acid
CID 46876336

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-5-[6-(benzylamino)-2-ethylpurin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide?
The IUPAC name of (2S,3S,4R,5R)-5-[6-(benzylamino)-2-ethylpurin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide (CID 164562598) is (2S,3S,4R,5R)-5-[6-(benzylamino)-2-ethylpurin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide.
What is the SMILES notation for (2S,3S,4R,5R)-5-[6-(benzylamino)-2-ethylpurin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide?
The canonical SMILES for (2S,3S,4R,5R)-5-[6-(benzylamino)-2-ethylpurin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide is CCc1nc(NCc2ccccc2)c2ncn([C@@H]3O[C@H](C(=O)NC)[C@@H](O)[C@H]3O)c2n1.
What is the InChIKey of (2S,3S,4R,5R)-5-[6-(benzylamino)-2-ethylpurin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide?
The InChIKey is AEQMNWWXYQBYHX-KSVNGYGVSA-N. The full InChI is InChI=1S/C20H24N6O4/c1-3-12-24-17(22-9-11-7-5-4-6-8-11)13-18(25-12)26(10-23-13)20-15(28)14(27)16(30-20)19(29)21-2/h4-8,10,14-16,20,27-28H,3,9H2,1-2H3,(H,21,29)(H,22,24,25)/t14-,15+,16-,20+/m0/s1.
What are the key properties of (2S,3S,4R,5R)-5-[6-(benzylamino)-2-ethylpurin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide?
(2S,3S,4R,5R)-5-[6-(benzylamino)-2-ethylpurin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide has a molecular weight of 412.45 g/mol, XLogP of 0.37, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R)-5-[6-(benzylamino)-2-ethylpurin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide is sourced from PubChem (CID 164562598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).