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

C24H24N6O5 — CID 175465226

IUPAC(2R)-5-[6-(benzylamino)-2-(3-hydroxyphenyl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
SMILESCNC(=O)[C@@H]1OC(n2cnc3c(NCc4ccccc4)nc(-c4cccc(O)c4)nc32)C(O)C1O
InChIInChI=1S/C24H24N6O5/c1-25-23(34)19-17(32)18(33)24(35-19)30-12-27-16-21(26-11-13-6-3-2-4-7-13)28-20(29-22(16)30)14-8-5-9-15(31)10-14/h2-10,12,17-19,24,31-33H,11H2,1H3,(H,25,34)(H,26,28,29)/t17?,18?,19-,24?/m1/s1
InChIKeyOFWSZZXGKADMJG-CJVXDRPQSA-N
MW476.49 g/mol
LogP1.18
Rot. Bonds6

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

(2R)-5-[6-(benzylamino)-2-(3-hydroxyphenyl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide (PubChem CID 175465226) has the molecular formula C24H24N6O5 and a molecular weight of 476.49 g/mol. Its IUPAC name is (2R)-5-[6-(benzylamino)-2-(3-hydroxyphenyl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide.

Molecular Properties

Compound Name(2R)-5-[6-(benzylamino)-2-(3-hydroxyphenyl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
PubChem CID175465226
Molecular FormulaC24H24N6O5
Molecular Weight476.49 g/mol
Exact Mass476.18
IUPAC Name(2R)-5-[6-(benzylamino)-2-(3-hydroxyphenyl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
SMILESCNC(=O)[C@@H]1OC(n2cnc3c(NCc4ccccc4)nc(-c4cccc(O)c4)nc32)C(O)C1O
InChIInChI=1S/C24H24N6O5/c1-25-23(34)19-17(32)18(33)24(35-19)30-12-27-16-21(26-11-13-6-3-2-4-7-13)28-20(29-22(16)30)14-8-5-9-15(31)10-14/h2-10,12,17-19,24,31-33H,11H2,1H3,(H,25,34)(H,26,28,29)/t17?,18?,19-,24?/m1/s1
InChIKeyOFWSZZXGKADMJG-CJVXDRPQSA-N
XLogP1.18
TPSA154.65 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.49
LogP ≤ 51.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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Related Compounds

(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
(2S,3S,4R,5R)-5-[6-(benzylamino)-2-(4-phenylphenyl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 167153024
5-[6-(benzylamino)-2-(5-chloro-3-pyridinyl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 175465171
(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-[4-(trifluoromethoxy)phenyl]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 175465016
(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-(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-[2-pyridin-3-yl-6-[[3-(trifluoromethyl)phenyl]methylamino]purin-9-yl]oxolane-2-carboxamide
CID 164562543
(2S,3S,4R,5R)-5-[6-[(3-chlorophenyl)methylamino]-2-(5-methyl-3-pyridinyl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 167153014
(2S,3S,4R,5R)-5-[2-(5-fluoro-3-pyridinyl)-6-[(3-methylphenyl)methylamino]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 164562564
2-[(2S,3S,4R,5R)-5-[6-(benzylamino)-2-[3-(methylamino)phenyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]-N-methylacetamide
CID 170693027

Frequently Asked Questions

What is the IUPAC name of (2R)-5-[6-(benzylamino)-2-(3-hydroxyphenyl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide?
The IUPAC name of (2R)-5-[6-(benzylamino)-2-(3-hydroxyphenyl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide (CID 175465226) is (2R)-5-[6-(benzylamino)-2-(3-hydroxyphenyl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide.
What is the SMILES notation for (2R)-5-[6-(benzylamino)-2-(3-hydroxyphenyl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide?
The canonical SMILES for (2R)-5-[6-(benzylamino)-2-(3-hydroxyphenyl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide is CNC(=O)[C@@H]1OC(n2cnc3c(NCc4ccccc4)nc(-c4cccc(O)c4)nc32)C(O)C1O.
What is the InChIKey of (2R)-5-[6-(benzylamino)-2-(3-hydroxyphenyl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide?
The InChIKey is OFWSZZXGKADMJG-CJVXDRPQSA-N. The full InChI is InChI=1S/C24H24N6O5/c1-25-23(34)19-17(32)18(33)24(35-19)30-12-27-16-21(26-11-13-6-3-2-4-7-13)28-20(29-22(16)30)14-8-5-9-15(31)10-14/h2-10,12,17-19,24,31-33H,11H2,1H3,(H,25,34)(H,26,28,29)/t17?,18?,19-,24?/m1/s1.
What are the key properties of (2R)-5-[6-(benzylamino)-2-(3-hydroxyphenyl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide?
(2R)-5-[6-(benzylamino)-2-(3-hydroxyphenyl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide has a molecular weight of 476.49 g/mol, XLogP of 1.18, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-5-[6-(benzylamino)-2-(3-hydroxyphenyl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide is sourced from PubChem (CID 175465226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).