(1S,3R,4S)-3-[6-[(3-bromophenyl)methylamino]purin-9-yl]-7-hydroxy-N-methyl-2,5-dioxabicyclo[2.2.1]heptane-1-carboxamide

C19H19BrN6O4 — CID 59229615

IUPAC(1S,3R,4S)-3-[6-[(3-bromophenyl)methylamino]purin-9-yl]-7-hydroxy-N-methyl-2,5-dioxabicyclo[2.2.1]heptane-1-carboxamide
SMILESCNC(=O)[C@]12CO[C@@H](C1O)[C@H](n1cnc3c(NCc4cccc(Br)c4)ncnc31)O2
InChIInChI=1S/C19H19BrN6O4/c1-21-18(28)19-7-29-13(14(19)27)17(30-19)26-9-25-12-15(23-8-24-16(12)26)22-6-10-3-2-4-11(20)5-10/h2-5,8-9,13-14,17,27H,6-7H2,1H3,(H,21,28)(H,22,23,24)/t13-,14?,17+,19-/m0/s1
InChIKeyLHIJBQXHDXWYKF-ZVOVWBKXSA-N
MW475.30 g/mol
LogP0.97
Rot. Bonds5

About (1S,3R,4S)-3-[6-[(3-bromophenyl)methylamino]purin-9-yl]-7-hydroxy-N-methyl-2,5-dioxabicyclo[2.2.1]heptane-1-carboxamide

(1S,3R,4S)-3-[6-[(3-bromophenyl)methylamino]purin-9-yl]-7-hydroxy-N-methyl-2,5-dioxabicyclo[2.2.1]heptane-1-carboxamide (PubChem CID 59229615) has the molecular formula C19H19BrN6O4 and a molecular weight of 475.30 g/mol. Its IUPAC name is (1S,3R,4S)-3-[6-[(3-bromophenyl)methylamino]purin-9-yl]-7-hydroxy-N-methyl-2,5-dioxabicyclo[2.2.1]heptane-1-carboxamide.

Molecular Properties

Compound Name(1S,3R,4S)-3-[6-[(3-bromophenyl)methylamino]purin-9-yl]-7-hydroxy-N-methyl-2,5-dioxabicyclo[2.2.1]heptane-1-carboxamide
PubChem CID59229615
Molecular FormulaC19H19BrN6O4
Molecular Weight475.30 g/mol
Exact Mass474.07
IUPAC Name(1S,3R,4S)-3-[6-[(3-bromophenyl)methylamino]purin-9-yl]-7-hydroxy-N-methyl-2,5-dioxabicyclo[2.2.1]heptane-1-carboxamide
SMILESCNC(=O)[C@]12CO[C@@H](C1O)[C@H](n1cnc3c(NCc4cccc(Br)c4)ncnc31)O2
InChIInChI=1S/C19H19BrN6O4/c1-21-18(28)19-7-29-13(14(19)27)17(30-19)26-9-25-12-15(23-8-24-16(12)26)22-6-10-3-2-4-11(20)5-10/h2-5,8-9,13-14,17,27H,6-7H2,1H3,(H,21,28)(H,22,23,24)/t13-,14?,17+,19-/m0/s1
InChIKeyLHIJBQXHDXWYKF-ZVOVWBKXSA-N
XLogP0.97
TPSA123.42 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.30
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (1S,3R,4S)-3-[6-[(3-bromophenyl)methylamino]purin-9-yl]-7-hydroxy-N-methyl-2,5-dioxabicyclo[2.2.1]heptane-1-carboxamide with MolForge

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Related Compounds

2-[(1S,3R,4R,7S)-7-hydroxy-3-[6-[(3-iodophenyl)methylamino]purin-9-yl]-2,5-dioxabicyclo[2.2.1]heptan-1-yl]acetamide
CID 24997269
(1S,3R,4R,7R)-1-(hydroxymethyl)-3-[6-[(3-iodophenyl)methylamino]purin-9-yl]-2,5-dioxabicyclo[2.2.1]heptan-7-ol
CID 68558085
(1S,3R,4R,7S)-3-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptane-1-carboxylic acid
CID 24997872
(1R,2R,3S,4R,5S)-2,3-dihydroxy-4-[6-[(3-iodophenyl)methylamino]purin-9-yl]-N-methylbicyclo[3.1.0]hexane-1-carboxamide
CID 45483954
(3aR,4R,6S,6aS)-N,2,2-trimethyl-4-[6-[(3-methylphenyl)methylamino]purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide
CID 10094672
N-[(3-bromophenyl)methyl]-9-(thiolan-2-yl)purin-6-amine
CID 141339963
(2R,3R,4R)-2-[6-[(3-fluorophenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 45272391
(2S,3S,4R,5R)-N,3,4-trihydroxy-5-[6-[(3-iodophenyl)methylamino]purin-9-yl]oxolane-2-carboxamide
CID 164562562
2-[(1R,3R,4R,7S)-3-[2-chloro-6-[(3-chlorophenyl)methylamino]purin-9-yl]-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]acetamide
CID 90797631
3-[[[9-[(3R,4S,5S)-3,4-dihydroxy-5-(methylcarbamoyl)oxolan-2-yl]purin-6-yl]amino]methyl]benzenesulfonic acid
CID 46876336
(1S,2R,3S,4R)-2,3-dihydroxy-4-[6-[(3-iodophenyl)methylamino]purin-9-yl]-N-methylcyclopentane-1-carboxamide
CID 10006462
(2S,5R)-N-methyl-5-[6-[(3-methylphenyl)methylamino]purin-9-yl]oxolane-2-carboxamide
CID 143833434

Frequently Asked Questions

What is the IUPAC name of (1S,3R,4S)-3-[6-[(3-bromophenyl)methylamino]purin-9-yl]-7-hydroxy-N-methyl-2,5-dioxabicyclo[2.2.1]heptane-1-carboxamide?
The IUPAC name of (1S,3R,4S)-3-[6-[(3-bromophenyl)methylamino]purin-9-yl]-7-hydroxy-N-methyl-2,5-dioxabicyclo[2.2.1]heptane-1-carboxamide (CID 59229615) is (1S,3R,4S)-3-[6-[(3-bromophenyl)methylamino]purin-9-yl]-7-hydroxy-N-methyl-2,5-dioxabicyclo[2.2.1]heptane-1-carboxamide.
What is the SMILES notation for (1S,3R,4S)-3-[6-[(3-bromophenyl)methylamino]purin-9-yl]-7-hydroxy-N-methyl-2,5-dioxabicyclo[2.2.1]heptane-1-carboxamide?
The canonical SMILES for (1S,3R,4S)-3-[6-[(3-bromophenyl)methylamino]purin-9-yl]-7-hydroxy-N-methyl-2,5-dioxabicyclo[2.2.1]heptane-1-carboxamide is CNC(=O)[C@]12CO[C@@H](C1O)[C@H](n1cnc3c(NCc4cccc(Br)c4)ncnc31)O2.
What is the InChIKey of (1S,3R,4S)-3-[6-[(3-bromophenyl)methylamino]purin-9-yl]-7-hydroxy-N-methyl-2,5-dioxabicyclo[2.2.1]heptane-1-carboxamide?
The InChIKey is LHIJBQXHDXWYKF-ZVOVWBKXSA-N. The full InChI is InChI=1S/C19H19BrN6O4/c1-21-18(28)19-7-29-13(14(19)27)17(30-19)26-9-25-12-15(23-8-24-16(12)26)22-6-10-3-2-4-11(20)5-10/h2-5,8-9,13-14,17,27H,6-7H2,1H3,(H,21,28)(H,22,23,24)/t13-,14?,17+,19-/m0/s1.
What are the key properties of (1S,3R,4S)-3-[6-[(3-bromophenyl)methylamino]purin-9-yl]-7-hydroxy-N-methyl-2,5-dioxabicyclo[2.2.1]heptane-1-carboxamide?
(1S,3R,4S)-3-[6-[(3-bromophenyl)methylamino]purin-9-yl]-7-hydroxy-N-methyl-2,5-dioxabicyclo[2.2.1]heptane-1-carboxamide has a molecular weight of 475.30 g/mol, XLogP of 0.97, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4S)-3-[6-[(3-bromophenyl)methylamino]purin-9-yl]-7-hydroxy-N-methyl-2,5-dioxabicyclo[2.2.1]heptane-1-carboxamide is sourced from PubChem (CID 59229615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).