[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2-(methylamino)benzoate

C18H20N6O6 — CID 136600405

IUPAC[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2-(methylamino)benzoate
SMILESCNc1ccccc1C(=O)O[C@H]1[C@@H](O)[C@H](n2cnc3c(=O)[nH]c(N)nc32)O[C@@H]1CO
InChIInChI=1S/C18H20N6O6/c1-20-9-5-3-2-4-8(9)17(28)30-13-10(6-25)29-16(12(13)26)24-7-21-11-14(24)22-18(19)23-15(11)27/h2-5,7,10,12-13,16,20,25-26H,6H2,1H3,(H3,19,22,23,27)/t10-,12-,13-,16-/m1/s1
InChIKeyOFHDLODYROUUGP-XNIJJKJLSA-N
MW416.39 g/mol
LogP-0.78
Rot. Bonds5

About [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2-(methylamino)benzoate

[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2-(methylamino)benzoate (PubChem CID 136600405) has the molecular formula C18H20N6O6 and a molecular weight of 416.39 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2-(methylamino)benzoate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2-(methylamino)benzoate
PubChem CID136600405
Molecular FormulaC18H20N6O6
Molecular Weight416.39 g/mol
Exact Mass416.14
IUPAC Name[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2-(methylamino)benzoate
SMILESCNc1ccccc1C(=O)O[C@H]1[C@@H](O)[C@H](n2cnc3c(=O)[nH]c(N)nc32)O[C@@H]1CO
InChIInChI=1S/C18H20N6O6/c1-20-9-5-3-2-4-8(9)17(28)30-13-10(6-25)29-16(12(13)26)24-7-21-11-14(24)22-18(19)23-15(11)27/h2-5,7,10,12-13,16,20,25-26H,6H2,1H3,(H3,19,22,23,27)/t10-,12-,13-,16-/m1/s1
InChIKeyOFHDLODYROUUGP-XNIJJKJLSA-N
XLogP-0.78
TPSA177.61 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.39
LogP ≤ 5-0.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

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Related Compounds

Inosine Pranobex
CID 135449284
3'-O-(N-Methylanthraniloyl) ATP
CID 123756
Adenosine 5'-(trihydrogen diphosphate), 3'-(2-(methylamino)benzoate)
CID 2826726
3'-Mant-GDP
CID 135450597
3'-O-(N-Methylanthraniloyl)-Beta:gamma-Imidoguanosine-5'-Triphosphate
CID 135475420
2'(3')-O-(N-methyl)anthraniloylguanosine 5'-triphosphate
CID 135509141
Phosphoaminophosphonic acid 3'-O-(N-methylanthraniloyl-2'-deoxyguanylate ester
CID 135509076
ethyl 2-{[(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)acetyl]amino}benzoate
CID 1116265
3'-O-(N-methylanthraniloyl)-2'-deoxyguanosine triphosphate
CID 136193079
3-(3-(3,4-Dihydroxy-5-(6-hydroxy-9H-purin-9-yl)tetrahydrofuran-2-yl)propanoyl)benzoic acid
CID 135613041
Guanosine, N-(4-butylphenyl)-2'-deoxy-
CID 135537671
Futalosine
CID 135464322

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2-(methylamino)benzoate?
The IUPAC name of [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2-(methylamino)benzoate (CID 136600405) is [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2-(methylamino)benzoate.
What is the SMILES notation for [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2-(methylamino)benzoate?
The canonical SMILES for [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2-(methylamino)benzoate is CNc1ccccc1C(=O)O[C@H]1[C@@H](O)[C@H](n2cnc3c(=O)[nH]c(N)nc32)O[C@@H]1CO.
What is the InChIKey of [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2-(methylamino)benzoate?
The InChIKey is OFHDLODYROUUGP-XNIJJKJLSA-N. The full InChI is InChI=1S/C18H20N6O6/c1-20-9-5-3-2-4-8(9)17(28)30-13-10(6-25)29-16(12(13)26)24-7-21-11-14(24)22-18(19)23-15(11)27/h2-5,7,10,12-13,16,20,25-26H,6H2,1H3,(H3,19,22,23,27)/t10-,12-,13-,16-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2-(methylamino)benzoate?
[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2-(methylamino)benzoate has a molecular weight of 416.39 g/mol, XLogP of -0.78, 5 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2-(methylamino)benzoate is sourced from PubChem (CID 136600405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).