(2S,3S,4R,5R)-5-[6-[[2-(dimethylamino)-7-methyl-1,3-benzoxazol-5-yl]methylamino]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide

C22H26N8O5 — CID 11477205

IUPAC(2S,3S,4R,5R)-5-[6-[[2-(dimethylamino)-7-methyl-1,3-benzoxazol-5-yl]methylamino]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
SMILESCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cc(C)c5oc(N(C)C)nc5c4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C22H26N8O5/c1-10-5-11(6-12-16(10)35-22(28-12)29(3)4)7-24-18-13-19(26-8-25-18)30(9-27-13)21-15(32)14(31)17(34-21)20(33)23-2/h5-6,8-9,14-15,17,21,31-32H,7H2,1-4H3,(H,23,33)(H,24,25,26)/t14-,15+,17-,21+/m0/s1
InChIKeyJSKFYNDEGMAEJB-ATUDVECKSA-N
MW482.50 g/mol
LogP0.32
Rot. Bonds6

About (2S,3S,4R,5R)-5-[6-[[2-(dimethylamino)-7-methyl-1,3-benzoxazol-5-yl]methylamino]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide

(2S,3S,4R,5R)-5-[6-[[2-(dimethylamino)-7-methyl-1,3-benzoxazol-5-yl]methylamino]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide (PubChem CID 11477205) has the molecular formula C22H26N8O5 and a molecular weight of 482.50 g/mol. Its IUPAC name is (2S,3S,4R,5R)-5-[6-[[2-(dimethylamino)-7-methyl-1,3-benzoxazol-5-yl]methylamino]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide.

Molecular Properties

Compound Name(2S,3S,4R,5R)-5-[6-[[2-(dimethylamino)-7-methyl-1,3-benzoxazol-5-yl]methylamino]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
PubChem CID11477205
Molecular FormulaC22H26N8O5
Molecular Weight482.50 g/mol
Exact Mass482.20
IUPAC Name(2S,3S,4R,5R)-5-[6-[[2-(dimethylamino)-7-methyl-1,3-benzoxazol-5-yl]methylamino]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
SMILESCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cc(C)c5oc(N(C)C)nc5c4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C22H26N8O5/c1-10-5-11(6-12-16(10)35-22(28-12)29(3)4)7-24-18-13-19(26-8-25-18)30(9-27-13)21-15(32)14(31)17(34-21)20(33)23-2/h5-6,8-9,14-15,17,21,31-32H,7H2,1-4H3,(H,23,33)(H,24,25,26)/t14-,15+,17-,21+/m0/s1
InChIKeyJSKFYNDEGMAEJB-ATUDVECKSA-N
XLogP0.32
TPSA163.69 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.50
LogP ≤ 50.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze (2S,3S,4R,5R)-5-[6-[[2-(dimethylamino)-7-methyl-1,3-benzoxazol-5-yl]methylamino]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide with MolForge

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Related Compounds

3-[[[9-[(3R,4S,5S)-3,4-dihydroxy-5-(methylcarbamoyl)oxolan-2-yl]purin-6-yl]amino]methyl]benzenesulfonic acid
CID 46876336
(2S,3S,4R,5R)-5-[6-[[(1R)-1-[2-(diethylamino)-7-methyl-[1,3]oxazolo[4,5-b]pyridin-5-yl]ethyl]amino]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 132918420
(2S,3S,4R,5R)-5-[6-[[2-(diethylamino)-7-(trifluoromethyl)-[1,3]oxazolo[4,5-b]pyridin-5-yl]methylamino]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 11376474
(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-[(3-iodophenyl)methylamino]purin-9-yl]-N-methyloxolane-2-carboxamide;prop-1-en-2-olate
CID 86640716
(2S,3S,4R,5R)-N,3,4-trihydroxy-5-[6-[(3-iodophenyl)methylamino]purin-9-yl]oxolane-2-carboxamide
CID 164562562
(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)-3,4-dihydroxy-5-[6-[(3-iodophenyl)methylamino]purin-9-yl]-N'-methyloxolane-2-carbohydrazide
CID 164562335
3,4-dihydroxy-5-[6-[(3-iodophenyl)methylamino]purin-9-yl]-N'-methyloxolane-2-carbohydrazide
CID 175465026
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-ethylpurin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 164562598
(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

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-5-[6-[[2-(dimethylamino)-7-methyl-1,3-benzoxazol-5-yl]methylamino]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide?
The IUPAC name of (2S,3S,4R,5R)-5-[6-[[2-(dimethylamino)-7-methyl-1,3-benzoxazol-5-yl]methylamino]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide (CID 11477205) is (2S,3S,4R,5R)-5-[6-[[2-(dimethylamino)-7-methyl-1,3-benzoxazol-5-yl]methylamino]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide.
What is the SMILES notation for (2S,3S,4R,5R)-5-[6-[[2-(dimethylamino)-7-methyl-1,3-benzoxazol-5-yl]methylamino]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide?
The canonical SMILES for (2S,3S,4R,5R)-5-[6-[[2-(dimethylamino)-7-methyl-1,3-benzoxazol-5-yl]methylamino]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide is CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cc(C)c5oc(N(C)C)nc5c4)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (2S,3S,4R,5R)-5-[6-[[2-(dimethylamino)-7-methyl-1,3-benzoxazol-5-yl]methylamino]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide?
The InChIKey is JSKFYNDEGMAEJB-ATUDVECKSA-N. The full InChI is InChI=1S/C22H26N8O5/c1-10-5-11(6-12-16(10)35-22(28-12)29(3)4)7-24-18-13-19(26-8-25-18)30(9-27-13)21-15(32)14(31)17(34-21)20(33)23-2/h5-6,8-9,14-15,17,21,31-32H,7H2,1-4H3,(H,23,33)(H,24,25,26)/t14-,15+,17-,21+/m0/s1.
What are the key properties of (2S,3S,4R,5R)-5-[6-[[2-(dimethylamino)-7-methyl-1,3-benzoxazol-5-yl]methylamino]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide?
(2S,3S,4R,5R)-5-[6-[[2-(dimethylamino)-7-methyl-1,3-benzoxazol-5-yl]methylamino]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide has a molecular weight of 482.50 g/mol, XLogP of 0.32, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R)-5-[6-[[2-(dimethylamino)-7-methyl-1,3-benzoxazol-5-yl]methylamino]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide is sourced from PubChem (CID 11477205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).