(2S,3S,4R,5R)-5-[6-(benzylamino)-2-propan-2-ylpurin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide

C22H28N6O4 — CID 164562368

IUPAC(2S,3S,4R,5R)-5-[6-(benzylamino)-2-propan-2-ylpurin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
SMILESCCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4)nc(C(C)C)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C22H28N6O4/c1-4-23-21(31)17-15(29)16(30)22(32-17)28-11-25-14-19(24-10-13-8-6-5-7-9-13)26-18(12(2)3)27-20(14)28/h5-9,11-12,15-17,22,29-30H,4,10H2,1-3H3,(H,23,31)(H,24,26,27)/t15-,16+,17-,22+/m0/s1
InChIKeyQTLOPZHXVXMQEY-DVSDUFGPSA-N
MW440.50 g/mol
LogP1.32
Rot. Bonds7

About (2S,3S,4R,5R)-5-[6-(benzylamino)-2-propan-2-ylpurin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide

(2S,3S,4R,5R)-5-[6-(benzylamino)-2-propan-2-ylpurin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide (PubChem CID 164562368) has the molecular formula C22H28N6O4 and a molecular weight of 440.50 g/mol. Its IUPAC name is (2S,3S,4R,5R)-5-[6-(benzylamino)-2-propan-2-ylpurin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide.

Molecular Properties

Compound Name(2S,3S,4R,5R)-5-[6-(benzylamino)-2-propan-2-ylpurin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
PubChem CID164562368
Molecular FormulaC22H28N6O4
Molecular Weight440.50 g/mol
Exact Mass440.22
IUPAC Name(2S,3S,4R,5R)-5-[6-(benzylamino)-2-propan-2-ylpurin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
SMILESCCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4)nc(C(C)C)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C22H28N6O4/c1-4-23-21(31)17-15(29)16(30)22(32-17)28-11-25-14-19(24-10-13-8-6-5-7-9-13)26-18(12(2)3)27-20(14)28/h5-9,11-12,15-17,22,29-30H,4,10H2,1-3H3,(H,23,31)(H,24,26,27)/t15-,16+,17-,22+/m0/s1
InChIKeyQTLOPZHXVXMQEY-DVSDUFGPSA-N
XLogP1.32
TPSA134.42 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 51.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

(2S,3S,4R,5R)-5-[6-(benzylamino)-2-ethylpurin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 164562598
(2S,3S,4R,5R)-5-[6-(benzylamino)-2-(4-phenylphenyl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 167153024
(2S,3S,5R)-5-[6-(benzylamino)-2-propan-2-ylpurin-9-yl]-3-hydroxy-N-methyloxolane-2-carboxamide
CID 167153359
5-[6-(2,2-diphenylethylamino)-2-[(4-methylpentylcarbamoylamino)methyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 20816812
5-[6-[(3-chlorophenyl)methylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 580397
(2S,3S,4R,5R)-5-[6-(benzylamino)-2-(3-phenylphenyl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 167153248
(2S,3S,4R,5R)-5-[2-(4-aminoimidazol-1-yl)-6-(2,2-diphenylethylamino)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 66630806
(2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[(sulfonylamino)methyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 87889129
N-(2-aminoethyl)-6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purine-2-carboxamide
CID 11192424
(2S,3S,4R,5R)-N-ethyl-3,4-dihydroxy-5-[6-[(3-nitrophenyl)methylamino]purin-9-yl]oxolane-2-carboxamide
CID 10049042
(2S,3S,4R,5R)-5-[2-(3-aminopropylamino)-6-(2,2-diphenylethylamino)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 67639912
(2R)-5-[6-(benzylamino)-2-(3-hydroxyphenyl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 175465226

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-5-[6-(benzylamino)-2-propan-2-ylpurin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide?
The IUPAC name of (2S,3S,4R,5R)-5-[6-(benzylamino)-2-propan-2-ylpurin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide (CID 164562368) is (2S,3S,4R,5R)-5-[6-(benzylamino)-2-propan-2-ylpurin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide.
What is the SMILES notation for (2S,3S,4R,5R)-5-[6-(benzylamino)-2-propan-2-ylpurin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide?
The canonical SMILES for (2S,3S,4R,5R)-5-[6-(benzylamino)-2-propan-2-ylpurin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide is CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4)nc(C(C)C)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (2S,3S,4R,5R)-5-[6-(benzylamino)-2-propan-2-ylpurin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide?
The InChIKey is QTLOPZHXVXMQEY-DVSDUFGPSA-N. The full InChI is InChI=1S/C22H28N6O4/c1-4-23-21(31)17-15(29)16(30)22(32-17)28-11-25-14-19(24-10-13-8-6-5-7-9-13)26-18(12(2)3)27-20(14)28/h5-9,11-12,15-17,22,29-30H,4,10H2,1-3H3,(H,23,31)(H,24,26,27)/t15-,16+,17-,22+/m0/s1.
What are the key properties of (2S,3S,4R,5R)-5-[6-(benzylamino)-2-propan-2-ylpurin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide?
(2S,3S,4R,5R)-5-[6-(benzylamino)-2-propan-2-ylpurin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide has a molecular weight of 440.50 g/mol, XLogP of 1.32, 7 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-propan-2-ylpurin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide is sourced from PubChem (CID 164562368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).